Home Crystal structure of methyl 2-(4-(2-(cyclopentyl-amino)-1-(N-(4-methoxyphenyl)-1-methyl-5-phenyl-1-H-pyrazole-3-carboxamido)-2-oxoethyl)phenyl)acetate, C34H36N4O5
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Crystal structure of methyl 2-(4-(2-(cyclopentyl-amino)-1-(N-(4-methoxyphenyl)-1-methyl-5-phenyl-1-H-pyrazole-3-carboxamido)-2-oxoethyl)phenyl)acetate, C34H36N4O5

  • Youlu Zhang , Fengwei Ma , Bo Zhang , Xia Mi ORCID logo EMAIL logo and Jingyu Zhang EMAIL logo
Published/Copyright: February 15, 2022
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 237 Issue 2

Abstract

C34H36N4O5, monoclinic, C2/c (no. 15), a = 29.9636(9) Å, b = 20.4000(3) Å, c = 14.2266(4) Å, β = 132.845(5)°, V = 6376.0(5) Å3, Z = 8, R gt (F) = 0.0544, wRref(F2) = 0.1735, T = 293(2) K.

CCDC no.: 2122597

The asymmetric unit of the molecular structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal: Colorless
Size: 0.17 × 0.13 × 0.10 mm
Wavelength: CuKα radiation (1.54184 Å)
μ: 0.66 mm−1
Diffractometer, scan mode: Xcalibur, ω
θmax, completeness: 67.1°, >99%
N(hkl)measured, N(hkl)unique, Rint: 41,586, 5692, 0.042
Criterion for Iobs, N(hkl)gt: Iobs > 2 σ(Iobs), 4502
N(param)refined: 424
Programs: CrysAlisPRO [1], SHELX [2, 3], Olex2 [4]
Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

Atom x y z Uiso*/Ueq
C1 0.63138 (8) 0.29531 (9) 0.77446 (17) 0.0490 (4)
C2 0.56345 (8) 0.29590 (9) 0.67687 (17) 0.0493 (4)
C3 0.52083 (8) 0.34335 (9) 0.58964 (18) 0.0527 (4)
H3 0.5286 0.3835 0.5721 0.063*
C4 0.46506 (8) 0.31855 (9) 0.53506 (17) 0.0505 (4)
C5 0.43220 (9) 0.20854 (10) 0.5533 (2) 0.0630 (5)
H5A 0.4175 0.2180 0.5944 0.095*
H5B 0.4516 0.1664 0.5807 0.095*
H5C 0.3987 0.2084 0.4620 0.095*
C6 0.40416 (9) 0.34888 (9) 0.44077 (19) 0.0545 (4)
C7 0.36642 (10) 0.35345 (11) 0.4646 (2) 0.0666 (5)
H7 0.3784 0.3353 0.5387 0.080*
C8 0.31063 (11) 0.38526 (13) 0.3770 (3) 0.0833 (7)
H8 0.2853 0.3884 0.3929 0.100*
C9 0.29276 (12) 0.41194 (13) 0.2675 (3) 0.0860 (8)
H9 0.2553 0.4330 0.2091 0.103*
C10 0.32993 (12) 0.40767 (13) 0.2439 (2) 0.0823 (7)
H10 0.3177 0.4258 0.1694 0.099*
C11 0.38557 (10) 0.37656 (11) 0.3302 (2) 0.0678 (5)
H11 0.4108 0.3742 0.3138 0.081*
C12 0.72917 (8) 0.32897 (9) 0.85233 (18) 0.0534 (4)
H12 0.7420 0.2872 0.8985 0.064*
C13 0.75146 (9) 0.38395 (11) 0.9488 (2) 0.0630 (5)
C14 0.63274 (8) 0.35871 (9) 0.62876 (17) 0.0498 (4)
C15 0.61058 (9) 0.32050 (10) 0.52443 (18) 0.0559 (5)
H15 0.6120 0.2750 0.5309 0.067*
C16 0.58639 (10) 0.34973 (11) 0.4109 (2) 0.0649 (5)
H16 0.5709 0.3239 0.3404 0.078*
C17 0.58501 (9) 0.41741 (11) 0.4013 (2) 0.0620 (5)
C18 0.60648 (10) 0.45566 (10) 0.5046 (2) 0.0635 (5)
H18 0.6051 0.5011 0.4982 0.076*
C19 0.63016 (9) 0.42595 (10) 0.6182 (2) 0.0582 (5)
H19 0.6444 0.4517 0.6879 0.070*
C20 0.57132 (17) 0.50852 (16) 0.2785 (3) 0.1092 (11)
H20A 0.5562 0.5179 0.1950 0.164*
H20B 0.6140 0.5183 0.3424 0.164*
H20C 0.5500 0.5349 0.2932 0.164*
C21 0.75690 (8) 0.33322 (9) 0.79462 (19) 0.0550 (5)
C22 0.76365 (9) 0.27708 (11) 0.7516 (2) 0.0676 (6)
H22 0.7533 0.2368 0.7628 0.081*
C23 0.78565 (11) 0.27971 (18) 0.6919 (3) 0.0902 (9)
H23 0.7905 0.2411 0.6650 0.108*
C24 0.80040 (12) 0.3386 (2) 0.6720 (3) 0.0945 (9)
C25 0.79447 (15) 0.39357 (19) 0.7162 (4) 0.1067 (11)
H25 0.8050 0.4338 0.7050 0.128*
C26 0.77327 (12) 0.39162 (12) 0.7774 (3) 0.0834 (7)
H26 0.7701 0.4303 0.8072 0.100*
C27a 0.8195 (4) 0.3250 (4) 0.5961 (8) 0.0900 (17)
H27Aa 0.8048 0.2819 0.5574 0.108*
H27Ba 0.7992 0.3566 0.5269 0.108*
C27Ab 0.8244 (4) 0.3595 (5) 0.6082 (9) 0.0900 (17)
H27Cb 0.7980 0.3418 0.5219 0.108*
H27Db 0.8237 0.4069 0.6023 0.108*
C28a 0.8856 (6) 0.3277 (10) 0.6709 (14) 0.0830 (19)
C28Ab 0.8873 (7) 0.3355 (11) 0.6833 (17) 0.0830 (19)
C29a 0.9806 (7) 0.3061 (16) 0.856 (2) 0.113 (4)
H29Aa 0.9812 0.2733 0.8085 0.169*
H29Ba 1.0023 0.2902 0.9413 0.169*
H29Ca 0.9995 0.3454 0.8606 0.169*
C29Ab 0.9871 (8) 0.2975 (19) 0.881 (3) 0.113 (4)
H29Db 1.0057 0.3187 0.8546 0.169*
H29Eb 1.0053 0.2552 0.9160 0.169*
H29Fb 0.9931 0.3237 0.9447 0.169*
C30a 0.8384 (5) 0.4146 (6) 1.1788 (10) 0.082 (2)
H30a 0.8140 0.4536 1.1577 0.098*
C30Ab 0.8402 (6) 0.4279 (8) 1.1504 (12) 0.082 (2)
H30Ab 0.8108 0.4605 1.1305 0.098*
C31a 0.8628 (5) 0.3855 (6) 1.3047 (9) 0.117 (3)
H31Aa 0.8304 0.3778 1.3033 0.141*
H31Ba 0.8844 0.3448 1.3245 0.141*
C31Ab 0.8762 (6) 0.4045 (7) 1.2881 (11) 0.117 (3)
H31Cb 0.8499 0.4033 1.3051 0.141*
H31Db 0.8917 0.3606 1.2994 0.141*
C32a 0.9053 (5) 0.4391 (6) 1.3983 (9) 0.137 (3)
H32Aa 0.9348 0.4228 1.4856 0.165*
H32Ba 0.8833 0.4756 1.3937 0.165*
C32Ab 0.9270 (7) 0.4499 (7) 1.3773 (11) 0.137 (3)
H32Cb 0.9624 0.4269 1.4521 0.165*
H32Db 0.9156 0.4841 1.4049 0.165*
C33a 0.9368 (6) 0.4584 (7) 1.3463 (13) 0.164 (4)
H33Aa 0.9415 0.5056 1.3496 0.197*
H33Ba 0.9769 0.4387 1.4001 0.197*
C33Ab 0.9396 (6) 0.4781 (8) 1.2990 (11) 0.164 (4)
H33Cb 0.9761 0.4586 1.3247 0.197*
H33Db 0.9454 0.5251 1.3112 0.197*
C34a 0.8989 (5) 0.4353 (5) 1.2124 (10) 0.151 (3)
H34Aa 0.9174 0.3983 1.2072 0.181*
H34Ba 0.8914 0.4700 1.1566 0.181*
C34Ab 0.8837 (6) 0.4619 (6) 1.1574 (11) 0.151 (3)
H34Cb 0.8661 0.5020 1.1077 0.181*
H34Db 0.8960 0.4349 1.1221 0.181*
N1 0.66164 (7) 0.32829 (8) 0.74974 (14) 0.0517 (4)
N2 0.53554 (7) 0.24387 (8) 0.67494 (15) 0.0541 (4)
N3 0.47602 (7) 0.25854 (8) 0.58801 (15) 0.0523 (4)
N4 0.80523 (8) 0.37174 (10) 1.06539 (18) 0.0792 (6)
H4Aa 0.8223 0.3352 1.0755 0.095*
H4Bb 0.8189 0.3324 1.0899 0.095*
O1 0.65894 (6) 0.26604 (7) 0.87677 (13) 0.0611 (4)
O2 0.72369 (8) 0.43489 (9) 0.92033 (16) 0.0882 (6)
O3 0.56203 (9) 0.44125 (9) 0.28597 (16) 0.0833 (5)
O4c 0.90281 (15) 0.3293 (3) 0.6194 (3) 0.1492 (17)
O4Ad 0.9149 (6) 0.3757 (9) 0.6784 (14) 0.1492 (17)
O5c 0.91995 (14) 0.3196 (3) 0.7947 (3) 0.1128 (13)
O5Ad 0.9240 (6) 0.2900 (8) 0.7736 (13) 0.1128 (13)

  1. aOccupancy: 0.537 (6), bOccupancy: 0.463 (6), cOccupancy: 0.793 (5), dOccupancy: 0.207 (5).

Source of material

All starting materials are commercially available and were used without further purification. Add p-anisidine (123 mg, 1 mmol, from Aladdin) and methanol (5 mL) into a 10 mL dried microwave bottle, stirred at room temperature for 10 min. Then methyl 2-(4-formylphenyl) acetate (178 mg 1 mmol, purchased from Macklin), molecular sieve 4A (0.2 g, from Aldrich), 1-methyl-5-phenyl-1H- pyrazole-3-carboxylic acid (1 mmol, purchased from Bidepharm) and cyclopentyl isocyanide (165 uL, 1.1 mmol) were added into the microwave bottle. The mixture was reacted in the microwave reactor at 80 °C for 1 h. After that, the reaction mixture was cooled down to room temperature, and the solvent was evaporated under reduced pressure to afford the yellow-brown crude product. The yellow-brown product was purified by column chromatography on a silica gel (200–300 μm) with petroleum ether:ethyl acetate (1:1) and ethyl acetate as eluent separately. Crystals of the target product were obtained by recrystallization from an acetonitrile solution at room temperature.

Experimental details

H atoms were placed in their geometrically idealized positions and constrained to ride on their parent atoms.

Comment

Pyrazole is a nitrogen-containing five-membered heterocyclic ring and corresponding derivatives show a wide range of anti-inflammatory [5, 6], anti-bacterial [7, 8], anti-malarial [9] and other activities. It is widely used in medicine [10] and fluorescent probes [11]. In recent years, multi-component reactions have gradually become a main method to create complex molecules [12, 13]. The title compound is a pyrazole heterocyclic compound synthesized by the Ugi reaction through ketone, amine, carboxylic acid and isonitrile [14].

The title crystal structure is shown in the figure, in which all values of the geometric parameters are normal [15]. There are two symmetry related N–H⃛O hydrogen bonds that connect neighboring molecules into dimers. In the crystal structure, the three phenyl rings and the pyrazolyl ring are almost planar. The cyclopentyl ring has a chair conformation. Possible π–π interactions are not observed. The torsion angle of C3–C4–C6–C9 is −126.2(2)° which shows the phenyl moiety bonded to C4 is not coplanar to the pyrazolyl moiety.

Corresponding authors: Xia Mi and Jingyu Zhang, College of Pharmacy, Henan University of Chinese Medicine, Zhengzhou 450046, P. R. China, E-mail: (X. Mi), (J. Zhang)

Funding source: Innovation and Entrepreneurship Training Program for College Students in Henan Province

Award Identifier / Grant number: S201910471036

Funding source: Innovative Learning Program for College Students of Henan University of Traditional Chinese Medicine

Award Identifier / Grant number: CXXM[2019]0029

Funding source: Foundation for University Key Teachers from the Education Department of Henan Province

Award Identifier / Grant number: 2020GGJS107

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: This work was financially supported by Innovation and Entrepreneurship Training Program for College Students in Henan Province (No. S201910471036), Innovative Learning Program for College Students of Henan University of Traditional Chinese Medicine (No. CXXM[2019]0029) and the Foundation for University Key Teachers from the Education Department of Henan Province (No. 2020GGJS107).

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2021-11-30
Accepted: 2022-02-03
Published Online: 2022-02-15
Published in Print: 2022-04-26

© 2022 Youlu Zhang et al., published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

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  43. The crystal structure of hexaquamagnesium(II) (2,4-bis(nitroimino)-6-oxo-1,3,5-triazinane-1,3-diide), C3H15MgN7O12
  44. The crystal structure of 7-Bromo-2-(4-chloro-phenyl)-quinoxaline, C14H9BrClN2
  45. Crystal structure of methyl 4-{[4-(4-cyanobenzamido)phenyl]amino}benzofuro[2,3-d]pyrimidine-6-carboxylate, C26H17N5O4
  46. The crystal structure of (4SR)-7-(3,4-dichlorobenzyl)-4,8,8-trimethyl-7,8-dihydroimidazo[5,1c][1,2,4]triazine-3,6(2H,4H)-dione, C15H16Cl2N4O2
  47. Crystal structure of catena-poly[{μ2-3-carboxy-2,3-bis((4-methylbenzoyl)oxy)propanoato-κ2 O:O′}tris(methanol-κ1 O)lanthanum(III)], C63H63LaO27
https://doi.org/10.1515/ncrs-2021-0458
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of {2,2′-{cyclohexane-1,2-diylbis[(azanylylidene)methylylidene]}bis(2,4-dibromophenolato)-κ4 N,N′,O,O′}copper(II) ─ diethylformamide (1/1), C23H23Br4CuN3O3
  4. The crystal structure of 2-(2-methyl-6-phenyl-4H-pyran-4-ylidene)-1H-indene-1,3(2H)-dione, C21H14O3
  5. Crystal structure of bis((1-methylbenzimidazol-2-yl)methyl)amine, C18H19N5
  6. Crystal structure of (E)-N′-(1-(2-hydroxy-4-methoxyphenyl)ethylidene) isonicotinohydrazide, C15H15N3O3
  7. Crystal structure of 2-((4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)acetonitrile, C15H11N5S
  8. The crystal structure of 2,2′-((1E,1′E)-hydrazine-1,2-diylidenebis(methaneylylidene))bis(4-chlorophenol), C14H10Cl2N2O2
  9. Dichlorido-{2,6-bis(4,5-dihydro-1H-pyrazol-3-yl)pyridine-κ3 N,N′,N″}zinc(II), C11H9C12N5Zn
  10. The crystal structure of dichlorido-(2-((4-phenyl-2H-1,2,3-triazol-2-yl)methyl)pyridine-κ2N,N′)palladium(II), C14H12Cl2N4Pd
  11. The crystal structure of 1-(N1-benzyl-2-methyl-4-nitro-imidazol-5-yl)-4-(prop-2-yn-1-yl) piperazine, C18H21N5O2
  12. Crystal structure of (μ4-(1,2,4,5-tetra(1,2,4-triazol-1-ylmethyl)-benzene-κ4N:N1:N2:N3)disilver(I) diperchlorate
  13. The crystal structure of 1-(2-bromoethane)-4-amine-3,5-dinitropyrazole, C5H6Br1N5O4
  14. Crystal structure of (E)-1-(4-benzyl-3,5-dioxomorpholin-2-ylidene)ethyl acetate, C15H15N1O5
  15. The crystal structure of poly[diaqua-(μ2-1,2,4,5-tetrakis(1,2,4-triazol-1-ylmethyl)-benzene-κ2N:N′)-bis(μ3-terephthalato-κ3O:O′:O′′)dicadmium(II)], C17H15N6O5Cd
  16. Crystal structure of (E)-N′-(1-(5-chloro-2-hydroxyphenyl) ethylidene)thiophene-2-carbohydrazide, C13H11ClN2O2S
  17. The crystal structure of [(2,2′-bipyridine-k2 N,N)-bis(6-phenylpyridine-2-carboxylato-k2 N,O)cobalt(II)]-monohydrate, C36H26N4O5Co
  18. Crystal structure of (E)-N′-(2-chloro-6-hydroxybenzylidene)-3-hydroxybenzo-hydrazide monohydrate, C14H13ClN2O4
  19. Crystal structure of 1,1′-(methylene)bis(pyridin-1-ium) bis(1,2-dicyanoethene-1,2-dithiolato-κ2S:S)nickel(II), C42H30N14Ni2S8
  20. Crystal structure of 1,1′-(1,2-ethanediyl)bis(pyridin-1-ium) bis(1,2-dicyanoethene-1,2-dithiolato-κ2 S:S)nickel(II), C20H14N6NiS4
  21. The crystal structure of 1-methyl-1H-pyrazol-2-ium nitrate, C4H7O3N3
  22. The crystal structure of 4,4′-diselanediylbis(8-(hexyloxy)-3,6-dimethyl-1-(piperidin-1-yl)isoquinoline-7-carbonitrile), C46H60N6O2Se2
  23. The crystal structure of tris(6-methylpyridin-2-yl)phosphine selenide, C18H18N3PSe
  24. The crystal structure of 1,2-bis(2,4-dinitro-1H-imidazol-1-yl)ethane ─ acetone (1/1), C11H12N8O9
  25. Crystal structure of [diaqua[2,2′-(1,2-phenylene)bis(1H-imidazole-4-carboxylato-5-carboxy)-κ4N,N′,O,O′]nickel(II)] tetrahydrate, C16H12N4NiO10·4H2O
  26. The crystal structure of tris(4-methyl-1H-pyrazol-1-yl)methane, C13H16N6
  27. The crystal structure of 5,6-dichloro-2-(quinolin-8-yl)isoindoline-1,3-dione, C17H8Cl2N2O2
  28. Crystal structure of (E)-(2-methoxy-benzylidene)-(4-[1,2,4]triazol-1-yl-phenyl)-amine, C16H14N4O
  29. The crystal structure of (Z)-2-(4-(4-bromophenyl)thiazol-2-yl)-4-(3-hydroxybut-2-enoyl)-5-methyl -1,2-dihydro-3H-pyrazol-3-one – methanol (1/1), C18H18N3O4S
  30. Crystal structure of tetraaqua-tris(nitrato-κ2 O,O′) erbium(III) monohydrate, Er(NO3)3·5H2O, H10ErN3O14
  31. The crystal structure of 1-methyl-2-nitro-1H-imidazole 3-oxide, C4H5N3O3
  32. The crystal structure of 1-methyl-2-nitroimidazole, C4H5N3O2
  33. The crystal structure of 2-carboxyl-4-nitroimidazole monohydrate, C4H5N3O5
  34. Crystal structure of bis[hydrido-hexaphenylcarbodiphosphoran][tetra-trifluoromethyl-(μ-diiodo)-diplatinat]
  35. The crystal structure of poly[μ2-aqua- aqua-(μ3-(E)-2-(4-((2-carbamothioylhydrazineylidene)methyl)phenoxy)acetato-κ3 O:S:S)sodium(I)], C10H14N3O5SNa
  36. The twinned crystal structure of [4,4′-bipyridine]-1,1′-diium hexachloridostannate(IV), C10H10N2SnCl6
  37. The crystal structure of [(2,2′-bipyridine-k2 N,N)-bis(6-phenylpyridine-2-carboxylate-k2 N,O)copper(II)], C34H24N4O4Cu
  38. Crystal structure of trans-1,2-bis(pyridinium-4-yl) ethylene bis(2-carboxy-4-bromobenzoate) – water (1/4), C14H14BrNO6
  39. Crystal structure of poly[diaqua-(μ3-fumarato)-(μ3-maleato)-(μ4-1,2,4,5-tetrakis((1H-1,2,4-triazol-1-yl)methyl)benzene)tetracadmium(II)] dihydrate, C34H32N12O9Cd4
  40. Crystal structure of a second modification of Pachypodol, C18H16O7
  41. Crystal structure of methyl 2-(4-(2-(cyclopentyl-amino)-1-(N-(4-methoxyphenyl)-1-methyl-5-phenyl-1-H-pyrazole-3-carboxamido)-2-oxoethyl)phenyl)acetate, C34H36N4O5
  42. The crystal structure of catena-poly[(m2-4,4′-bipyridine-κ2 N:N)-bis(6-phenylpyridine-2-carboxylato-κ2 N,O) zinc(II)], C34H24N4O4Zn
  43. The crystal structure of hexaquamagnesium(II) (2,4-bis(nitroimino)-6-oxo-1,3,5-triazinane-1,3-diide), C3H15MgN7O12
  44. The crystal structure of 7-Bromo-2-(4-chloro-phenyl)-quinoxaline, C14H9BrClN2
  45. Crystal structure of methyl 4-{[4-(4-cyanobenzamido)phenyl]amino}benzofuro[2,3-d]pyrimidine-6-carboxylate, C26H17N5O4
  46. The crystal structure of (4SR)-7-(3,4-dichlorobenzyl)-4,8,8-trimethyl-7,8-dihydroimidazo[5,1c][1,2,4]triazine-3,6(2H,4H)-dione, C15H16Cl2N4O2
  47. Crystal structure of catena-poly[{μ2-3-carboxy-2,3-bis((4-methylbenzoyl)oxy)propanoato-κ2 O:O′}tris(methanol-κ1 O)lanthanum(III)], C63H63LaO27
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