Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(4Z)-4-[(4-Methoxy-benzyl-amino)(phen-yl)methyl-ene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

ABSTRACT: In the title compound, C(25)H(23)N(3)O(2), the dihedral angles formed by the pyrazolone ring with the three aromatic rings are 14.59?(7), 79.35?(5) and 87.10?(6)°. Three intra-molecular C-H?O, C-H?N and N-H?O hydrogen-bond inter-actions are present. The crystal structure is stabilized by two weak inter-molecular C-H?O and C-H?N hydrogen-bond inter-actions.

SUBMITTER: Xu HZ

PROVIDER: S-EPMC2971322 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(4Z)-4-[(4-Methoxy-benzyl-amino)(phen-yl)methyl-ene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Xu Hai-Zhen HZ Xu Jian-Ping JP Zhang Jin J Yuan Yan-Wei YW Zhu You-Quan YQ

Acta crystallographica. Section E, Structure reports online 20091017 Pt 11

In the title compound, C(25)H(23)N(3)O(2), the dihedral angles formed by the pyrazolone ring with the three aromatic rings are 14.59 (7), 79.35 (5) and 87.10 (6)°. Three intra-molecular C-H⋯O, C-H⋯N and N-H⋯O hydrogen-bond inter-actions are present. The crystal structure is stabilized by two weak inter-molecular C-H⋯O and C-H⋯N hydrogen-bond inter-actions. ...[more]

PMID: 21578335

Similar Datasets

(4Z)-4-[(4-Chloro-anilino)(phen-yl)methyl-ene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:The title compound, C(23)H(18)ClN(3)O, was synthesized by the reaction of 4-chloro-aniline and 4-benzoyl-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one. The terminal benzene rings are twisted at dihedral angles of 48.3?(2), 71.4?(2) and 36.1?(2)° with respect to the central eight-atom methyl-pyrazolone/amino-methyl-ene unit. An intra-molecular N-H?O hydrogen bond stabilizes the planar conformation [mean deviation = 0.0398?(5)?Å] of the central unit, generating an S(6) ring motif. The crystal packing is stabilized by van der Waals forces.

| S-EPMC2980146 | biostudies-literature

(4Z)-4-[(Cyclo-propyl-amino)(phen-yl)methyl-ene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(20)H(19)N(3)O, the dihedral angles formed by the pyrazolone ring with the two phenyl rings are 64.27?(6) and 17.00?(6)°. The mol-ecular structure is stabilized by intra-molecular N-H?O and C-H?O hydrogen bonds. In the crystal, the mol-ecules are linked into chains along the b axis by inter-molecular C-H?O hydrogen bonds.

| S-EPMC2979282 | biostudies-literature

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

Project description:The title compound, C(23)H(18)ClN(3)O, exists in an enamine-keto form with the amino group involved in an intra-molecular N-H?O hydrogen bond. The five-membered ring is nearly planar, the largest deviation being 0.0004?(7)?Å, and makes dihedral angles of 16.62?(6), 41.89?(5) and 71.27?(4)° with the phenyl rings. In the crystal, weak C-H?O hydrogen bonds link the mol-ecules into supra-molecular chains along the b axis.

| S-EPMC3379412 | biostudies-literature

(4Z)-4-[(2,6-Diisopropyl-anilino)(phen-yl)methyl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(29)H(31)N(3)O, the three terminal benzene rings are oriented at dihedral angles of 20.7 (3), 65.8 (3) and 72.6 (3)° with respect to the central pyrazolone ring. Intra-molecular N-H⋯O hydrogen bonding occurs between the imine and carbonyl groups. Inter-molecular C-H⋯π inter-actions are present in the crystal structure.

| S-EPMC3051710 | biostudies-literature

(4Z)-4-[(2E)-1-Hydr-oxy-3-(4-methoxy-phen-yl)prop-2-en-ylidene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:The title compound, C(20)H(18)N(2)O(4), is a chalcone derivative of pyrazole. The pyrazole ring is inclined at a dihedral angle of 19.29 (12)° to the methoxy-phenyl ring mean plane, and by 1.19 (13)° to the phenyl ring. The mol-ecular structure is stabilized by an intra-molecular O-H⋯O hydrogen bond, making an almost planar (r.m.s. deviation = 0.0243 Å) six membered ring.

| S-EPMC2972098 | biostudies-literature

4-[(Z)-Allyl-amino-(phen-yl)methyl-ene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:The title compound, C(20)H(19)N(3)O, exists in a keto-enamine tautomeric form. The pyrazolone ring makes dihedral angles of 20.52?(10) and 77.73?(5)° with the two phenyl rings and an intra-molecular N-H?O hydrogen bond occurs. A weak inter-molecular C-H?O hydrogen bond is observed in the crystal structure. The allyl group is disordered over two positions, with site-occupancy factors of 0.533?(5) and 0.467?(5).

| S-EPMC2979603 | biostudies-literature

4-{(Z)-(sec-Butyl-amino)(phen-yl)methyl-ene}-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(21)H(23)N(3)O, the dihedral angles formed by the pyrazolone ring with two phenyl rings are 10.38?(8) and 76.94?(6)°. The sec-butyl-amino group is disordered over two positions, with refined site-occupancy factors of 0.730?(4) and 0.270?(4). The compound could potentially be ligand stabilized in the solid state in a keto-enamine tautomeric form. The amine functionality is involved in an intra-molecular N-H?O hydrogen bond, while weak inter-molecular C-H?O and C-H?N hydrogen bonds participate in the formation of the crystal structure.

| S-EPMC2970147 | biostudies-literature

Bis{4-[(Z)-(4-fluoro-benzyl-amino)(phenyl)-methyl-ene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-onato-κN,O}nickel(II).

Project description:The mol-ecule of the title compound, [Ni(C(24)H(19)FN(3)O)(2)], has twofold rotation symmetry. The Ni(II) ion is in a square-planar coordination geometry which is distorted towards tetra-hedral and is coordinated by two N atoms of imine and two O atoms of pyrazolone from two Schiff base 4-[(Z)-(4-fluoro-benzyl-amino)phenyl-methyl-ene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-onate ligands.

| S-EPMC2961089 | biostudies-literature

4-({4-[1-(Methoxy-imino)eth-yl]anilino}(phen-yl)methyl-ene)-3-methyl-2-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(26)H(24)N(4)O(2), the dihedral angles between the central pyrazole ring and the other three benzene rings are 40.02?(3), 77.51?(5) and 55.72?(3)°. A strong intra-molecular N-H?O hydrogen bond forms a six-membered ring with an S(6) motif. In the crystal structure, a weak inter-molecular C-H?N inter-action with graph-set motif R(2) (2)(8) and C-H?O hydrogen bonds link each mol-ecule to three others, forming an infinite two-dimensional supra-molecular structure.

| S-EPMC2971858 | biostudies-other

1-(4-Fluoro-phen-yl)-3-methyl-4-phenyl-sulfanyl-1H-pyrazol-5(4H)-one.

Project description:The title compound, C(16)H(13)FN(2)OS, has undergone enol-to-keto tautomerism during the crystallization process. The 1H-pyrazole-5-one ring [maximum deviation = 0.0198?(11)?Å] is inclined at angles of 33.10?(5) and 79.57?(5)° with respect to the fluoro-phenyl [maximum deviation = 0.0090?(12)?Å] and phenyl-thiol [maximum deviation = 0.0229?(3)?Å] rings attached to it. In the crystal, neighbouring mol-ecules are linked into inversion dimers, generating R(2) (2)(8) ring motifs. These dimers are further linked into two-dimensional arrays parallel to the bc plane via inter-molecular N-H?O, C-H?F and C-H?O hydrogen bonds. The crystal is further stabilized by weak ?-? [centroid-centroid distance = 3.6921?(7)?Å] and C-H?? inter-actions.

| S-EPMC3009262 | 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