Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Acetyl-5-phenyl-1-p-tolyl-1H-pyrazole-4-carbonitrile.

ABSTRACT: In the title pyrazole derivative, C(19)H(15)N(3)O, the central pyrazole ring makes dihedral angles of 42.71?(9) and 61.34?(9)°, respectively, with the phenyl and p-tolyl rings. The dihedral angle between the phenyl and p-tolyl rings is 58.22?(9)°. The 3-acetyl-1H-pyrazole-4-carbonitrile unit is essentially planar, with an r.m.s. deviation of 0.0295?(1)?Å for the ten non-H atoms.

SUBMITTER: Abdel-Aziz HA

PROVIDER: S-EPMC3344108 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-Acetyl-5-phenyl-1-p-tolyl-1H-pyrazole-4-carbonitrile.

Abdel-Aziz Hatem A HA Ghabbour Hazem A HA Chantrapromma Suchada S Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20120324 Pt 4

In the title pyrazole derivative, C(19)H(15)N(3)O, the central pyrazole ring makes dihedral angles of 42.71 (9) and 61.34 (9)°, respectively, with the phenyl and p-tolyl rings. The dihedral angle between the phenyl and p-tolyl rings is 58.22 (9)°. The 3-acetyl-1H-pyrazole-4-carbonitrile unit is essentially planar, with an r.m.s. deviation of 0.0295 (1) Å for the ten non-H atoms. ...[more]

PMID: 22606111

Similar Datasets

3-Acetyl-1,5-diphenyl-1H-pyrazole-4-carbonitrile.

Project description:The title compound, C(18)H(13)N(3)O, has a butterfly-like structure, in which the pyrazole ring forms dihedral angles of 59.31?(8) and 57.24?(8)° with the two phenyl rings. The dihedral angle between the two phenyl rings is 64.03?(8)°. The pyrazole ring and the C-C=O plane of the acetyl group are twisted slightly, making a dihedral angle of 7.95?(18)°. In the crystal, mol-ecules are linked through weak C-H?N and C-H?O inter-actions into a helical chain along the a-axis direction.

| S-EPMC3344048 | biostudies-literature

3-Acetyl-1-(3-methyl-phen-yl)-5-phenyl-1H-pyrazole-4-carbonitrile.

Project description:In the title compound, C(19)H(15)N(3)O, the central pyrazole ring makes dihedral angles of 35.52?(12) and 62.21?(11)° with the attached phenyl and methyl-substituted phenyl rings, respectively. The corresponding angle between the phenyl and methyl-substituted phenyl rings is 62.90?(11)°. In the crystal, mol-ecules are connected by weak C-H?O hydrogen bonds, forming supra-molecular chains propagating along the a-axis direction.

| S-EPMC3275233 | biostudies-other

5-Amino-3-anilino-1H-pyrazole-4-carbonitrile.

Project description:In the title compound, C(10)H(9)N(5), the phenyl ring is twisted with respect to the pyrazole ring, forming a dihedral angle of 24.00 (6)°. In the crystal, mol-ecules are linked by N-H⋯N hydrogen bonds into chains running parallel to [010] containing alternating R(2) (2)(6) and R(2) (2)(12) rings. Further inter-actions are found in the crystal, viz. N-H⋯π(phen-yl) inter-actions and weak face-to-face π-π stacking inter-actions [centroid-centroid distance = 3.8890 (6) Å] between the centroids of the pyrazole and phenyl rings are observed.

| S-EPMC3435815 | biostudies-literature

(E)-3,5-Dimethyl-1-p-tolyl-4-(p-tolyl-diazen-yl)-1H-pyrazole.

Project description:There are two independent mol-ecules, A and B, in the asymmetric unit of the title compound, C(19)H(20)N(4), in each of which the N=N double bond has an E conformation. The dihedral angles between the pyrazole ring and the p-tolyl rings in the 1- and 4-positions are 22.54?(8) and 35.73?(7)°, respectively, in mol-ecule A. The corresponding dihedral angles in mol-ecule B are 28.13?(8) and 22.18?(8)°. In the crystal, the A and B mol-ecules are linked by weak C-H?? inter-actions, leading to inversion dimers in each case.

| S-EPMC3275036 | biostudies-literature

1-Phenyl-2-p-tolyl-1H-benzimidazole.

Project description:In the title compound, C20H16N2, the benzimidazole ring system forms dihedral angles of 28.50?(7) and 72.44?(7)° with the tolyl and phenyl rings, respectively. In the crystal, mol-ecules are linked into chains along the a-axis direction by weak C-H?N inter-actions. The crystal structure also features C-H?? inter-actions.

| S-EPMC3588497 | biostudies-literature

1-Phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title mol-ecule, C(10)H(8)N(2)O, the five- and six-membered rings form a dihedral angle of 10.14?(9)°. The aldehyde group is almost coplanar with the pyrazole ring to which it is connected [O-C-C-C torsion angle = -179.35?(17)°]. In the crystal, inversion dimers are linked by four C-H?O inter-actions as the carbonyl O atom accepts two such bonds. The dimeric aggregates are linked into supra-molecular layers in the ac plane by C-H?? and ?-? [ring centroid(pyrrole)?ring centroid(phen-yl) = 3.8058?(10)?Å] inter-actions.

| S-EPMC3344042 | biostudies-literature

5-Amino-1-(4-nitro-phen-yl)-1H-pyrazole-3-carbonitrile.

Project description:The title compound, C(10)H(7)N(5)O(2), was synthesized by the reaction of 4-nitro-aniline and 2,3-dicyano-propionic acid ethyl ester. In the crystal, N-H?O and C-H?O hydrogen bonds link the mol-ecules, forming a three-dimensional network.

| S-EPMC3254421 | biostudies-literature

3-Oxo-5-(piperidin-1-yl)-2,3-dihydro-1H-pyrazole-4-carbonitrile.

Project description:In the title compound, C(9)H(12)N(4)O, the piperidine ring adopts a chair conformation and makes a dihedral angle of 42.49 (11)° with the approximately planar pyrazole moiety [maximum deviation = 0.038 (2) Å]. In the crystal, N-H⋯O and N-H⋯N hydrogen bonds and a weak C-H⋯O inter-action link the mol-ecules into sheets lying parallel to (110).

| S-EPMC3238968 | biostudies-literature

3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title mol-ecule, C(12)H(12)N(2)O, the five- and six-membered rings form a dihedral angle of 68.41?(16)°. The aldehyde group is nearly coplanar with the pyrazole ring [C-C-C-O torsion angle = -0.4?(5)°]. The three-dimensional architecture is sustained by weak C-H?O and C-H?? inter-actions.

| S-EPMC3344012 | biostudies-literature

1-(2,4-Dinitro-phenyl)-3-(4-methyl-phenyl)-4-phenyl-sulfanyl-1H-pyrazole.

Project description:In the title compound, C(22)H(16)N(4)O(4)S, the dihedral angles between the pyrazole ring and the pendant aromatic rings are 26.2?(1), 41.1?(1) and 89.5?(1)°. In the crystal structure, an intermolecular C-H?N bond helps to establish the packing. A short C?C contact of 3.110?(12)?Å is observed between the C atom of the pyrazole CH group and one of the ?-C atoms of the 4-methyl-phenyl ring.

| S-EPMC2959740 | 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