Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 2-{1-[(Z)-3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene]ethyl-amino}-3-phenyl-propanoate.

ABSTRACT: The mol-ecule of the title compound, C(22)H(23)N(3)O(3), exists in the enamine-keto form. A strong intra-molecular N-H?O hydrogen bond occurs, generating an S(6) ring. The dihedral angle between the heterocycle and the adjacent phenyl ring is 3.75?(15)°.

SUBMITTER: Zhu H

PROVIDER: S-EPMC2979594 | biostudies-literature | 2010 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl 2-{1-[(Z)-3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene]ethyl-amino}-3-phenyl-propanoate.

Zhu Hualing H Shi Jun J Wei Zhen Z Dai Ronghua R Zhang Xin X

Acta crystallographica. Section E, Structure reports online 20100515 Pt 6

The mol-ecule of the title compound, C(22)H(23)N(3)O(3), exists in the enamine-keto form. A strong intra-molecular N-H⋯O hydrogen bond occurs, generating an S(6) ring. The dihedral angle between the heterocycle and the adjacent phenyl ring is 3.75 (15)°. ...[more]

PMID: 21579438

Similar Datasets

Ethyl 2-{[(1Z)-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)(p-tol-yl)meth-yl]amino}-3-phenyl-propanoate.

Project description:The asymmetric unit of the title compound, C(29)H(29)N(3)O(3), contains two mol-ecules, which exist in their enamine-keto form, being stabilized by strong intra-molecular N-H?O hydrogen bonds, which generate S(6) loops. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into chains, which are further linked by weak C-H?? inter-actions, forming a two-dimensional network.

| S-EPMC2979726 | biostudies-literature

Methyl N-[(4-chloro-phen-yl)(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)meth-yl]glycinate.

Project description:The title compound, C(20)H(18)ClN(3)O(3), is in an enamine-keto form, stabilized by two strong intra-molecular N-H?O hydrogen bonds. The pyrazole ring is oriented at dihedral angles of 4.13?(3) and 85.60?(3)° with respect to the aromatic rings. The dihedral angle between the aromatic rings is 81.79?(3)°. In the crystal structure, inter-molecular C-H?O hydrogen bonds link the mol-ecules into double chains, which are further linked by weak C-H?? inter-actions, forming a two-dimensional network.

| S-EPMC2977320 | biostudies-literature

Methyl 2-{[(2-fur-yl)(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)meth-yl]amino}-acetate.

Project description:In the title compound, C(18)H(17)N(3)O(4), the amino group of the glycine methyl ester fragment is involved in an intra-molecular N-H?O hydrogen bond. The phenyl and furyl rings form dihedral angles of 10.20?(4) and 54.56°, respectively, with the pyrazole ring. In the crystal, mol-ecules related by translation along the b axis are linked into chains via weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3212323 | biostudies-literature

Methyl 2-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)(thio-phen-2-yl)meth-yl]amino}-3-phenyl-propionate.

Project description:In the title compound, C(25)H(23)N(3)O(3)S, an intra-molecular N-H?O inter-action generates an S(6) ring, which stabilizes the enamine-keto form of the compound. This S(6) ring and the pyrazole ring are essentially coplanar, making a dihedral angle of 1.49?(6)°. The bond lengths within the S(6) ring of the mol-ecule lie between classical single- and double-bond lengths, indicating extensive conjugation. The structure exhibits a thienyl-ring flip disorder, with occupancy factors in the ratio 64.7?(3):35.3?(3).

| S-EPMC3213630 | biostudies-literature

Methyl 2-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)(4-nitro-phen-yl)meth-yl]amino}-3-phenyl-propano-ate.

Project description:The mol-ecule of the title compound, C(27)H(24)N(4)O(5), exists in the keto-enamine tautomeric form, stabilized by an intra-molecular N-H?O hydrogen bond. An intra-molecular C-H?·O hydrogen bond also occurs. In the crystal, C-H?O hydrogen bonds link the mol-ecules into chains.

| S-EPMC3344020 | biostudies-literature

1,5-Dimethyl-4-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)(thio-phen-2-yl)meth-yl]amino}-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:In the title compound, C(26)H(23)N(5)O(2)S, an intra-molecular N-H⋯O inter-action generates an S(6) ring. The essentially planar S(6) and pyrazole rings [maximum deviations = -0.0270 (14) and 0.0195 (15) Å, respectively] are nearly coplanar, making a dihedral angle of 3.94 (6)°. The S(6) ring makes dihedral angles of 23.79 (6), 78.53 (6) and 67.91 (6)° with the pyrazolone ring, the pyrazole ring and the benzene ring of anti-pyrine, respectively. The structure exhibits a thienyl-ring flip disorder with occupancy factors in the ratio 0.82:0.18.

| S-EPMC3051767 | biostudies-literature

3-(5-Oxo-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzonitrile.

Project description:In the title compound, C(16)H(11)N(3)O, the dihedral angles between the 3-cyano-benzene and benzene planes and the 1H-pyrazol-5(4H)-one plane are 4.97 (9) and 9.91 (9)°, respectively.

| S-EPMC3394021 | biostudies-literature

4-(5-Oxo-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-sulfonamide.

Project description:With respect to the aliphatic planar five-membered ring (r.m.s. deviation = 0.011?Å) of the title compound, C(15)H(13)N(3)O(2)S, the phenyl ring is aligned at 6.9?(1)° and the phenyl-ene ring at 2.4?(1)°, so that the three rings are nearly coplanar. The amino group has the N atom in a pyramidal geometry; the group is a hydrogen-bond donor to the sulfonyl O atom of one mol-ecule and to the ketonic O atom of another mol-ecule, resulting in the formation of a layer parallel to the bc plane.

| S-EPMC3200779 | biostudies-literature

N'-[(5-Methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(thio-phen-2-yl)methyl-idene]benzohydrazide.

Project description:In the title compound, C(22)H(18)N(4)O(2)S, the seven-membered ring generated by an intra-molecular N-H?O hydrogen bond adopts an envelope conformation in both of the two independent mol-ecules in the asymmetric unit. In the crystal, mol-ecules are linked into C(9) chains along [100] by N-H?O hydrogen bonds. The mol-ecules are also weakly linked by C-H?O and C-H?N inter-actions, forming dimers with edge-connected R(2) (2)(9) rings. The dimers are inter-linked by further weak C-H?N hydrogen bonds into chains along [010].

| S-EPMC3344500 | biostudies-literature

4-[3,4-Dimethyl-1-(4-methyl-phen-yl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]-3,4-dimethyl-1-(4-methyl-phen-yl)-4,5-dihydro-1H-pyrazol-5-one.

Project description:In the title compound, C(24)H(26)N(4)O(2), the complete mol-ecule is generated by the application of twofold symmetry. The pyrazole ring is approximately planar [r.m.s. deviation = 0.026 Å] and the benzene ring is twisted out of this plane [dihedral angle = 21.94 (7)°]. A twist in the mol-ecule about the central C-C bond [1.566 (3) Å] is also evident [C-C-C-C torsion angle = 44.30 (14)°]. Supra-molecular layers in the bc plane are formed in the crystal packing via C-H⋯O and C-H⋯π inter-actions.

| S-EPMC3343962 | 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