Browse
Submit Data
Databases
API
Help

Dataset Information

29 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 1-benzyl-3-(4-methyl-phen-yl)-1H-pyrazole-5-carboxyl-ate.

ABSTRACT: In the title compound, C(20)H(20)N(2)O(2), the pyrazole ring makes dihedral angles of 15.68?(4) and 83.40?(4)°, respectively, with the tolyl and benzyl rings, respectively.

SUBMITTER: Li YQ

PROVIDER: S-EPMC3051728 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl 1-benzyl-3-(4-methyl-phen-yl)-1H-pyrazole-5-carboxyl-ate.

Li Yu-Qin YQ Jia Bao-Xiu BX Xiao Yu-Liang YL Guo Feng-Guang FG

Acta crystallographica. Section E, Structure reports online 20110122 Pt 2

In the title compound, C(20)H(20)N(2)O(2), the pyrazole ring makes dihedral angles of 15.68 (4) and 83.40 (4)°, respectively, with the tolyl and benzyl rings, respectively. ...[more]

PMID: 21523127

Similar Datasets

Ethyl 1-benzyl-3-(4-bromo-phen-yl)-1H-pyrazole-5-carboxyl-ate.

Project description:In the title compound, C(19)H(17)BrN(2)O(2), the pyrazole ring makes dihedral angles of 88.00?(16) and 5.78?(13)° with the phenyl and bromo-phenyl rings, respectively. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3212308 | biostudies-literature

Ethyl 1-benzyl-3-(4-fluoro-phen-yl)-1H-pyrazole-5-carboxyl-ate.

Project description:In the title compound, C(19)H(17)FN(2)O(2), the pyrazole ring makes dihedral angles of 4.57 (16) and 81.19 (18)° with the fluoro-phenyl and benzene rings, respectively.

| S-EPMC3051514 | biostudies-literature

Ethyl 1-(4-methyl-phen-yl)-5-phenyl-4-phenyl-sulfon-yl-1H-pyrazole-3-carboxyl-ate.

Project description:The title compound, C(25)H(22)N(2)O(4)S, features a tetra-substituted pyrazole ring. The dihedral angles formed between the five-membered ring (r.m.s. deviation = 0.007?Å) and the N- and C-bound phenyl rings are 48.10?(7) and 72.01?(7) °, respectively, indicating that the planes through the residues are significantly twisted from the plane through the heterocycle. The ester-CO(2) group is also twisted out of this plane, with an O-C-C-N torsion angle of -29.04?(11)°. The sulfonyl-O atoms lie to one side of the pyrazole plane and the sulfonyl-phenyl ring to the other. The dihedral angle between the two ring planes is 70.63?(7) °. Supra-molecular arrays are formed in the crystal structure sustained by C-H?O and C-H??(pyrazole) inter-actions and methyl-C-H??(N-bound benzene) contacts.

| S-EPMC3201465 | biostudies-literature

Ethyl 5-amino-3-methyl-sulfan-yl-1H-pyrazole-4-carboxyl-ate.

Project description:In the title compound, C(7)H(11)N(3)O(2)S, bond lengths and angles are within normal ranges. The crystal packing is stabilized by inter-molecular N-H⋯O hydrogen bonds, linking the mol-ecules into infinite one-dimensional chains along the a axis.

| S-EPMC2959851 | biostudies-literature

Ethyl 1-(4-chloro-benz-yl)-3-(4-fluoro-phen-yl)-1H-pyrazole-5-carboxyl-ate.

Project description:In the title compound, C(19)H(16)ClFN(2)O(2), the pyrazole ring makes dihedral angles of 5.15?(6) and 77.72?(6)°, with the fluoro-phenyl and chloro-phenyl rings, respectively.

| S-EPMC3120511 | biostudies-literature

Ethyl 5-amino-1-(4-chloro-2-nitro-phen-yl)-1H-pyrazole-4-carboxyl-ate.

Project description:In the mol-ecule of the title compound, C(12)H(11)ClN(4)O(4), the pyrazole ring is coplanar with the amino and ethoxy-carbonyl groups within 0.026?(2) and 0.105?(2)?Å, respectively. The C(6) ring of the 4-chloro-2-nitro-phenyl group is twisted by 53.58?(4)° relative to the plane of the pyrazole ring. The planar structure of the pyrazole ring is stabilized by an intra-molecular N-H?O hydrogen bond between its substituents. Neighbouring mol-ecules are linked through inter-molecular N-H?N and N-H?O hydrogen bonds, giving rise to one-dimensional tapes along the b axis. Mol-ecules in the chain are linked to those of an adjacent chain through weak C-H?O inter-actions, forming a three-dimensional network.

| S-EPMC2968147 | biostudies-literature

Ethyl 1-cyclo-hexyl-5-(4-meth-oxy-phen-yl)-1H-pyrazole-4-carboxyl-ate.

Project description:In the title compound, C(19)H(24)N(2)O(3), the benzene ring forms a dihedral angle of 65.34 (7)° with the pyrazole ring. The cyclo-hexane ring adopts a chair conformation. In the crystal, mol-ecules are linked into a inversion dimers by pairs of C-H⋯O hydrogen bonds, generating R(2) (2)(22) ring motifs.

| S-EPMC3239089 | biostudies-literature

Ethyl 5-amino-1-[(4-methyl-phen-yl)sulfon-yl]-1H-pyrazole-4-carboxyl-ate.

Project description:In the title mol-ecule, C13H15N3O4S, the benzene and pyrazole rings are inclined to each other at 77.48?(3)°. Two amino H atoms are involved in bifurcated hydrogen bonds, viz. intra-molecular N-H?O and inter-molecular N-H?O(N). The inter-molecular hydrogen bonds link the mol-ecules related by translation in [100] into chains. A short distance of 3.680?(3)?Å between the centroids of benzene and pyrazole rings from neighbouring mol-ecules shows the presence of ?-? inter-actions, which link the hydrogen-bonded chains into layers parallel to the ab plane.

| S-EPMC3884399 | biostudies-other

Ethyl 1-(2-bromo-eth-yl)-3-(4-meth-oxy-phen-yl)-1H-pyrazole-5-carboxyl-ate.

Project description:In the title compound, C(15)H(17)BrN(2)O(3), the dihedral angle between the benzene and pyrazole rings is 5.63 (2)°. The crystal packing is stabilized by weak π-π stacking inter-actions [centroid-centroid distance = 3.927 (5) Å] and inter-molecular C-H⋯O and C-H⋯Br hydrogen bonds.

| S-EPMC3414964 | biostudies-literature

Ethyl 3-(4-chloro-phen-yl)-1-(2-oxo-2-phenyl-eth-yl)-1H-pyrazole-5-carboxyl-ate.

Project description:In the title compound, C(20)H(17)ClN(2)O(3), the dihedral angles between the pyrazole ring and the substituted and unsubstituted benzene rings are 3.64?(13) and 81.15?(17)°, respectively. Mol-ecules are connected via three pairs of weak hydrogen bonds into a centrosymmetric dimer. The crystal structure is stabilized by inter-molecular C-H?O and C-H?? inter-actions.

| S-EPMC3212303 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data