Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: The complete mol-ecule of the title compound, C(42)H(36)N(6)O(2), is generated by a crystallographic twofold axis with two C atoms of the central phenyl group lying on the axis. In the independent part of the mol-ecule, one amino group is involved in an intra-molecular N-H?O hydrogen bond, and the two adjacent phenyl rings are twisted from the plane of the pyrazolone ring with dihedral angles of 6.82?(3) and 88.32?(6)°. The crystal packing exhibits no classical inter-molecular contacts.

SUBMITTER: Cai HX

PROVIDER: S-EPMC3213468 | biostudies-other | 2011 Aug

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

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

Cai Hong-Xin HX Wu Wei-Na WN Li Xiao-Xia XX Wang Yuan Y

Acta crystallographica. Section E, Structure reports online 20110713 Pt 8

The complete mol-ecule of the title compound, C(42)H(36)N(6)O(2), is generated by a crystallographic twofold axis with two C atoms of the central phenyl group lying on the axis. In the independent part of the mol-ecule, one amino group is involved in an intra-molecular N-H⋯O hydrogen bond, and the two adjacent phenyl rings are twisted from the plane of the pyrazolone ring with dihedral angles of 6.82 (3) and 88.32 (6)°. The crystal packing exhibits no classical inter-molecular contacts. ...[more]

PMID: 22091047

Similar Datasets

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

2-[(5-Amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)(4-chloro-phen-yl)meth-yl]malononitrile.

Project description:In the crystal structure of the title compound, C(20)H(16)ClN(5), the dihedral angle between the pyrazole ring and the phenyl ring is 54.7 (1)° and that between the pyrazole ring and the chloro-substituted phenyl ring is 72.4 (1)°. The methyl H atoms are disordered over two positions with site occupancy factors of ca 0.7 and 0.3. One amino H is disordered equally over two positions. In the crystal structure, the mol-ecules are linked via inter-molecular N-H⋯N hydrogen bonding.

| S-EPMC2961285 | biostudies-literature

(Z)-4-[(2-Amino-anilino)(phen-yl)methyl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:The mol-ecule of the title compound, C(23)H(20)N(4)O, assumes a non-planar conformation in which the pyrazolone ring forms dihedral angles of 10.33?(11), 65.34?(11) and 63.52?(10)° with the three benzene rings. In the crystal, the mol-ecules are linked by inter-molecular N-H?N hydrogen bonds, generating chains parallel to the b axis. The secondary amino group is involved in an intra-molecular N-H?O hydrogen bond.

| S-EPMC3201420 | 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

4-{[2-(2,4-Dinitro-phen-yl)hydrazinyl-idene](phen-yl)meth-yl}-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol monosolvate.

Project description:In the title compound, C23H18N6O5·C2H6O, all three benzene rings lie in an approximate plane [maximum deviation = 0.2688 (16) Å] that makes an angle of 53.56 (3)° with the plane of the pyrazolone ring. Intra-molecular N-H⋯O hydrogen bonds occur. In the crystal, the ethanol solvent mol-ecule links adjacent mol-ecules through N-H⋯O-H⋯O hydrogen bonds, leading to an infinite chain along the c-axis direction. The ethyl group of the ethanol solvent mol-ecule is disordered over two set of sites in a 0.762 (5):0.238 (5) ratio.

| S-EPMC3588976 | biostudies-literature

(Z)-4-[(3-Aminona-phthalen-2-yl-amino)(phen-yl)methyl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:The mol-ecule of the title compound, C(27)H(22)N(4)O, assumes a non-planar conformation in which the pyrazolone ring forms dihedral angles of 12.73 (11), 65.17 (6) and 49.82 (6)°, respectively, with the two benzene rings and the naphthalene ring system. In the crystal, pairs of mol-ecules are linked by inter-molecular N-H⋯N hydrogen bonds, forming dimers. The secondary amino group is involved in an intra-molecular N-H⋯O hydrogen bond.

| S-EPMC3435809 | biostudies-literature

4-[(4-Chloro-phen-yl)(5-hydr-oxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)meth-yl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:In the the title compound, C(27)H(23)ClN(4)O(2), the chloro-phenyl ring forms dihedral angles of 77.70 (9) and 86.65 (9)°, respectively, with the pyrazol-3-one and pyrazole rings. The phenyl rings attached to the pyrazole rings are twisted away from them [dihedral angles 33.80 (9) and 40.34 (10)°]. An intramolecular O-H⋯O hydrogen bond generates an S(8) ring motif. The mol-ecules are linked into chains running along the c axis by N-H⋯N hydrogen bonds, and the chains are cross-linked via C-H⋯O hydrogen bonds and C-H⋯π inter-actions involving the chloro-phenyl ring.

| S-EPMC2959842 | 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