Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Oxo-N',2-diphenyl-2,3-di-hydro-1H-pyrazole-4-carbohydrazide.

ABSTRACT: In the title compound, C16H14N4O2, the pyrazole ring makes a dihedral angle of 10.49?(8)° with its N-bound phenyl group, while it is nearly perpendicular to the other phenyl ring [dihedral angle = 88.47?(5)°]. The mol-ecular conformation is stabilized by intra-molecular C-H?O and N-H?O hydrogen bonds. In the crystal, the packing involves sheets of mol-ecules parallel to (100) linked by N-H?O hydrogen bonds. A C-H?O interaction is also observed.

SUBMITTER: Mague JT

PROVIDER: S-EPMC4120620 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-Oxo-N',2-diphenyl-2,3-di-hydro-1H-pyrazole-4-carbohydrazide.

Mague Joel T JT Mohamed Shaaban K SK Akkurt Mehmet M Ahmed Eman A EA Albayati Mustafa R MR

Acta crystallographica. Section E, Structure reports online 20140625 Pt 7

In the title compound, C16H14N4O2, the pyrazole ring makes a dihedral angle of 10.49 (8)° with its N-bound phenyl group, while it is nearly perpendicular to the other phenyl ring [dihedral angle = 88.47 (5)°]. The mol-ecular conformation is stabilized by intra-molecular C-H⋯O and N-H⋯O hydrogen bonds. In the crystal, the packing involves sheets of mol-ecules parallel to (100) linked by N-H⋯O hydrogen bonds. A C-H⋯O interaction is also observed. ...[more]

PMID: 25161596

Similar Datasets

(E)-N'-Hy-droxy-1,3-diphenyl-4,5-di-hydro-1H-pyrazole-5-carboximidamide.

Project description:In the mol-ecule of the title compound, C(16)H(16)N(4)O, the pyrazole ring makes dihedral angles of 8.52?(13) and 9.26?(12)° with the phenyl rings. The dihedral angle between the benzene rings is 1.86?(13)°. In the crystal, mol-ecules are linked into centrosymmetric dimers via pairs of O-H?N hydrogen bonds. Weak N-H?N inter-actions connect the dimers into a chain along the [100] direction. The pyrazole ring adopts a highly flattened envelope conformation.

| S-EPMC3379259 | biostudies-literature

N'-Benzoyl-5-methyl-1,3-diphenyl-1H-pyrazole-4-carbohydrazide.

Project description:In the title compound, C24H20N4O2, the pyrazole ring makes dihedral angles of 47.57?(10)° and 30.56?(11)° with its N-bound and C-bound phenyl groups, respectively. The C-N-N-C group that links the two carbonyls has a torsion angle of 81.5?(2)°. The torsion angles between the carbonyl groups and their adjacent pyrazole and phenyl rings are 125.89?(19) and 164.22?(17)°, respectively. In the crystal, pairs of mol-ecules are linked by N-H?O hydrogen bonds into R 2 (2)(10) ring motifs, which in turn link to form chains that propagate parallel to the c-axis direction.

| S-EPMC3885042 | biostudies-literature

4-Chloro-N'-[(3Z)-2-oxo-2,3-di-hydro-1H-indol-3-yl-idene]benzohydrazide.

Project description:In the title compound, C15H10ClN3O2, the benzene ring is slightly twisted out of the plane of the 2,3-di-hydro-1H-indole ring system (r.m.s. deviation = 0.007?Å), forming a dihedral angle of 7.4?(3)°. An intra-molecular N-H?O hydrogen bond forms a six-membered ring. In the crystal, mol-ecules are linked via N-H?O and C-H?O hydrogen bonds, forming layers alternately perpendicular to [011] and [0-11].

| S-EPMC3914087 | biostudies-literature

3-(2,3-Dimethyl-5-oxo-1-phenyl-2,5-di-hydro-1H-pyrazol-4-yl)sydnone.

Project description:IN THE TITLE SYDNONE COMPOUND [SYSTEMATIC NAME: 3-(2,3-dimethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-4-yl)-1,2,3-oxadiazol-3-ium-5-olate], C(13)H(12)N(4)O(3), the oxadiazole and pyrazole rings are essentially planar [maximum deviations = 0.006?(1) and 0.019?(1)?Å, respectively] and are inclined at inter-planar angles of 37.84?(4) and 46.60?(4)°, respectively, with respect to the benzene ring. In the crystal, adjacent mol-ecules are inter-connected into a three-dimensional supra-molecular network via inter-molecular C-H?O hydrogen bonds. Weak inter-molecular ?-? aromatic stacking inter-actions [centroid-centroid distance = 3.5251?(5)?Å] further stabilize the crystal packing.

| S-EPMC2979459 | biostudies-literature

Methyl 2-(5-chloro-1-methyl-2-oxo-2,3-di-hydro-1H-indol-3-ylidene)acetate.

Project description:The title compound, C12H10ClNO3, the indoline ring system is essentially planar, with a maximum deviation of 0.009 Å for the N atom. The indoline ring and acetate group are essentially coplanar, with a maximum deviation of 0.086 Å for the O atom. The mean plane through the methoxy-carbonyl-methyl group forms a dihedral angle of 3.68 (5)° with the plane of the indoline ring system. The mol-ecular structure is stabilized by an intra-molecular C-H⋯O hydrogen-bond inter-action. In the crystal, π-π stacking inter-actions [centroid-centroid distance = 3.7677 (8) Å] occur between benzene rings, forming a chain running along the c-axis direction.

| S-EPMC3684938 | biostudies-literature

2,3-Diphenyl-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one.

Project description:In the title compound, C20H15NOS, the dihedral angle between the phenyl rings is 74.25 (6)°. The six-membered 1,3-thia-zine ring has an envelope conformation with the C atom at the 2-position forming the flap. The crystal structure features weak C-H⋯O inter-actions, which lead to the formation of a tape motif along [110].

| S-EPMC3998534 | biostudies-literature

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-di-hydro-1H-pyrazol-4-yl)-2-phenyl-acetamide.

Project description:The title compound, C19H19N3O2, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In mol-ecule A, the pyrazole ring adopts a slightly disordered half-chair conformation while in B it is planar [r.m.s. deviation = 0.0386?(15)?Å]. The dihedral angle between the mean planes of the two phenyl rings is 56.2?(8) in A and 38.2?(3)° in B. The N-phenyl substituent on the pyrazole ring is twisted by 46.5?(2) in A and 58.6?(4)° in B while the extended phenyl ring is twisted by 82.2?(8) in A and 87.5?(9)° in B. The mean plane of the amide group forms an angle of 74.8?(3) in A and 67.7?(1)° in B with respect to the phenyl ring. In addition, the amide group is rotated by 51.4?(1) in A and 53.6?(2)° in B from the the mean plane of the pyrazole ring. In the crystal, the two molecules are linked via N-H?O hydrogen bonds, supported by weak C-H?O inter-actions, forming dimers enclosing an R 2 (2)(10) ring motif. The dimers are linked via C-H?O inter-actions, forming a three-dimensional structure.

| S-EPMC3885014 | 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

2-(Di-phenyl-methyl-idene)-2,3-di-hydro-1H-inden-1-one.

Project description:In the title mol-ecule, C22H16O, the indanone ring system is approximately planar with a dihedral angle between the fused rings of 5.13 (14)°. Two benzene rings are linked together at one side of a double bond, sitting on either side of the indanone ring system and making dihedral angles of 70.30 (12) and 44.74 (13)° with it. In the crystal, hydrogen bonding is not present, but weak C-H⋯π or π-π inter-actions occur and mol-ecules form a sheet-like structure in the bc plane.

| S-EPMC3793795 | biostudies-literature

2-p-Tolyl-2,3-di-hydro-quinolin-4(1H)-one.

Project description:In the title mol-ecule, C16H15NO, the tetra-hydro-pyridine ring is in a sofa conformation with the methine C atom forming the flap. The dihedral angle between the benzene rings is 80.85 (8)°. In the crystal, mol-ecules are arranged in alternating double layers parallel to (100) and are connected along [001] by N-H⋯O hydrogen bonds. In addition, weak C-H⋯π inter-actions are observed.

| S-EPMC3998357 | 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