Browse
Submit Data
Databases
API
Help

Dataset Information

31 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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.

ABSTRACT: 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.

SUBMITTER: Wardell SM

PROVIDER: S-EPMC3343962 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2-(3,4-Dichloro-phen-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide.

Project description:In the title compound, C19H17Cl2N3O2, there are three mol-ecules (A, B and C) in the asymmetric unit and each differs in the conformation adopted. As a result of steric repulsion, the amide group is rotated with respect to both the dichloro-phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 44.5?(2) and 56.2?(2)°, respectively in A, 51.1?(2) and 54.1?(2)° in B, and 53.8?(2) and 54.6?(2)° in C. The dihedral angles between the dichloro-phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings are 54.8?(2), 76.2?(2) and 77.5?(2)° in mol-ecules A, B and C, respectively, while the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings make dihedral angles of 45.3?(2), 51.2?(2) and 42.8?(2)°, respectively. In the crystal, two of the mol-ecules are linked through N-H?O hydrogen bonding to an adjoining mol-ecule, forming dimers of the R2(2)(10) type, while the third mol-ecule forms such dimers with itself. C-H?O inter-actions link the dimers.

| S-EPMC3588482 | 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

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

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[4-(methyl-sulfan-yl)phen-yl]acetamide.

Project description:In the title compound, C(20)H(21)N(3)O(2)S, the 2,3-dihydro-1H-pyrazole ring is nearly planar (r.m.s. deviation = 0.023?Å) and forms dihedral angles of 16.96?(6) and 38.93?(6)° with the benzene and phenyl rings, respectively. The dihedral angle between the benzene and phenyl rings is 55.54?(6)°. The mol-ecular conformation is consolidated by an intra-molecular C-H?O hydrogen bond, which forms an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H?O(p) (p = pyrazole) hydrogen bonds generate R(2) (2)(10) loops. The dimers are linked by C-H?O hydrogen bonds into sheets lying parallel to (100).

| S-EPMC3435699 | 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

(2-Amino-phen-yl)[(5S)-5-hydr-oxy-3,5-dimethyl-4,5-dihydro-1H-pyrazol-1-yl]methanone.

Project description:In the mol-ecule of the title compound, C(12)H(15)N(3)O(2), the pyrazole ring is oriented at a dihedral angle of 49.64?(6)° with respect to the benzene ring. Intra-molecular O-H?O, N-H?O and C-H?O inter-actions result in the formation of a trifurcated hydrogen bond. In the crystal structure, inter-molecular N-H?O and O-H?N hydrogen bonds link the mol-ecules, forming a network structure.

| S-EPMC2977426 | 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

Ethyl 5-[(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4-yl)imino-meth-yl]-3,4-dimethyl-1H-pyrrole-2-carboxyl-ate.

Project description:In the title compound, C(21)H(24)N(4)O(3), the mol-ecule has an E configuration about the imine C=N double bond. Inter-molecular N-H?O hydrogen bonds assemble mol-ecules into centrosymmetric dimers.

| S-EPMC2977180 | biostudies-literature

3,5-Bis[1-acetyl-5-(4-chloro-phen-yl)-4,5-dihydro-1H-pyrazol-3-yl]-2,6-dimethyl-pyridine.

Project description:The title compound, C(29)H(27)Cl(2)N(5)O(2), contains a central pyridine ring and two functionalized pyrazoline rings. The pyridine ring and the two attached pyrazoline rings are nearly coplanar, whereas the terminal chloro-phenyl rings are nearly perpendicular to the attached pyrazoline rings [dihedral angles = 86.78?(1) and 77.70?(1)°]. Mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonding.

| S-EPMC2960675 | 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

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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