Browse
Submit Data
Databases
API
Help

Dataset Information

38 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-Hy-droxy-3-methyl-5-phenyl-4,5-di-hydro-1H-pyrazole-1-carbothio-amide.

ABSTRACT: In the title compound C(11)H(13)N(3)OS, the aromatic ring and the dihydro-pyrazole ring are oriented orthogonally with respect to each other, making a dihedral angle of 89.92?(9)°. An intra-molecular O-H?S hydrogen bond occurs. In the crystal, weak N-H?N and N-H?S hydrogen bonds link the mol-ecules into a columnar stack propagating along the b axis.

SUBMITTER: Ganguly B

PROVIDER: S-EPMC3201317 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-Hy-droxy-3-methyl-5-phenyl-4,5-di-hydro-1H-pyrazole-1-carbothio-amide.

Ganguly Biplab B Foi Ana A Doctorovich Fabio F K Dey Benu B G Roy Tapashi T

Acta crystallographica. Section E, Structure reports online 20110930 Pt 10

In the title compound C(11)H(13)N(3)OS, the aromatic ring and the dihydro-pyrazole ring are oriented orthogonally with respect to each other, making a dihedral angle of 89.92 (9)°. An intra-molecular O-H⋯S hydrogen bond occurs. In the crystal, weak N-H⋯N and N-H⋯S hydrogen bonds link the mol-ecules into a columnar stack propagating along the b axis. ...[more]

PMID: 22065480

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

5-(2-Hy-droxy-phen-yl)-3-methyl-4,5-di-hydro-1H-pyrazole-1-carbaldehyde.

Project description:In the title compound, C(11)H(12)N(2)O(2), the dihydro-pyrazole and benzene rings are oriented at a dihedral angle of 68.35 (5)°. The dihydro-pyrazole ring is planar, with a mean deviation from the mean plane of 0.0409 Å. The crystal structure is stabilized by O-H⋯O and C-H⋯O hydrogen bonds.

| S-EPMC3008072 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 5-(3,5-di-tert-butyl-4-hy-droxy-phen-yl)-3-phenyl-4,5-di-hydro-1H-pyrazole-1-carboxamide.

Project description:In the title compound, C24H31N3O2, the mean plane of the central pyrazole ring [r.m.s. deviation = 0.095?Å] makes dihedral angles of 11.93?(9) and 84.53?(8)°, respectively, with the phenyl and benzene rings. There is a short intra-molecular N-H?N contact, which generates an S(5) ring motif. In the crystal, pairs of N-H?O hydrogen bonds link inversion-related mol-ecules into dimers, generating an R 2 2(8) ring motif. The Hirshfeld surface analysis indicates that the most significant contribution involves H?H contacts of 68.6.

| S-EPMC6775746 | biostudies-literature

5-Hy-droxy-3-phenyl-5-trifluoro-meth-yl-4,5-dihydro-1H-pyrazole.

Project description:The five-membered dihydro-pyrazole ring in the title compound, C(10)H(9)F(3)N(2)O, is approximately planar (r.m.s. deviation 0.111 Å for all non-H atoms) and its phenyl substituent is aligned at an angle of 14.7 (2)°. Adjacent mol-ecules are linked by N-H⋯O and O-H⋯N hydrogen bonds, generating ribbons running along the b axis of the monoclinic unit cell.

| S-EPMC3200976 | biostudies-literature

3-Methyl-5-oxo-4-(2-phenyl-hydrazinyl-idene)-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title compound, C(11)H(11)N(5)OS, the pyrazole ring is approximately planar, with a maximum deviation of 0.010?(2)?Å. The dihedral angles between the benzene ring and the pyrazole and carbothio-amide groups are 5.42?(9) and 10.61?(18)°, respectively. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are connected by inter-molecular N-H?O and C-H?S hydrogen bonds, forming R(2) (2)(12) ring motifs. In addition, there is a ?-? stacking inter-action [centroid-centroid distance = 3.5188?(11)?Å] between the pyrazole and benzene rings. These inter-actions link the mol-ecules into infinite chains along [001].

| S-EPMC3099837 | biostudies-other

5-(4-Meth-oxy-phen-yl)-3-(pyridin-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title compound, C(16)H(16)N(4)OS, the dihedral angle between the pyridine and benzene rings is 81.08?(6)°. The pyrazole ring makes dihedral angles of 12.36?(7) and 87.96?(6)°, respectively, with the pyridine and benzene rings. In the crystal, mol-ecules are linked by N-H?O and N-H?S hydrogen bonds and a weak C-H?S inter-action into a layer parallel to the ab plane. Weak C-H?? and ?-? inter-actions [centroid-centroid distances = 3.7043?(9) and 3.8120?(7)?Å] are also observed.

| S-EPMC3239124 | biostudies-literature

3-(4-Chloro-phen-yl)-5-(thio-phen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title pyrazoline derivative, C(14)H(12)ClN(3)S(2), the thiophene ring is disordered over two orientations with a refined site-occupancy ratio of 0.832 (4):0.168 (4). The pyrazoline ring adopts an envelope conformation with the C atom linking the thiophene ring at the flap. The dihedral angles between the benzene ring and the major and minor components of the thiophene ring are 88.6 (3) and 85.6 (15)°, respectively while the dihedral angle between the disorder components of the ring is 3.1 (16)°. The mean plane of the pyrazoline ring makes dihedral angles of 11.86 (13), 80.1 (3) and 83.0 (15)°, respectively, with the benzene ring, and the major and minor components of the thiophene ring. An intra-molecular N(amide)-H⋯N(pyrazoline) hydrogen bond generates an S(5) ring motif. In the crystal, mol-ecules are linked by weak C-H⋯S and N(amide)-H⋯S inter-actions into a tape along [10[Formula: see text]]. C-H⋯π inter-actions are also observed.

| S-EPMC3274952 | biostudies-literature

3-(4-Amino-phen-yl)-5-(4-meth-oxy-phen-yl)-4,5-di-hydro-1H-pyrazole-1-carbo-thio-amide.

Project description:In the mol-ecule of title pyrazoline derivative, C17H18N4OS, the pyrazole ring adopts an envelope conformation with the flap atom, which bears the meth-oxy-phenyl substituent, displaced by 0.0750?(12)?Å from the plane through the other ring atoms. The two substituted benzene rings make a dihedral angle of 70.59?(6)°. The meth-oxy group is twisted slightly with respect to the attached benzene ring [Cmeth-yl-O-C-C torsion angle = -8.84?(15)°]. An intra-molecular N-H?N hydrogen bond occurs. In the crystal, the pyrazoline mol-ecules are linked by N-H?O and N-H?S hydrogen bonds into zigzag layers parallel to the bc plane and stacked along the a axis by ?-? inter-actions with centroid-centroid distances of 3.4690?(7) and 3.5792?(7)?Å. C-H?? inter-actions are also present.

| S-EPMC3793732 | biostudies-literature

Crystal structure of 3-(thio-phen-2-yl)-5-p-tolyl-4,5-di-hydro-1H-pyrazole-1-carbo-thio-amide.

Project description:In the title compound, C15H15N3S2, the central pyrazole ring adopts a twisted conformation on the -CH-CH2- bond. Its mean plane makes dihedral angles of 7.19 (12) and 71.13 (11)° with those of the thio-phene and toluene rings, respectively. The carbothi-amide group [C(=S)-N] is inclined to the pyrazole ring mean plane by 16.8 (2)°. In the crystal, mol-ecules are linked by N-H⋯S hydrogen bonds, forming chains propagating along [010]. Within the chains, there are N-H⋯π inter-actions present. Between the chains there are weak parallel slipped π-π inter-actions involving inversion-related thio-phene and pyrazole rings [inter-centroid distance = 3.7516 (14) Å; inter-planar distance = 3.5987 (10) Å; slippage = 1.06 Å].

| S-EPMC4518985 | biostudies-literature

4-[(2,4-Difluoro-phen-yl)hydrazinyl-idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title compound, C(11)H(9)F(2)N(5)OS, the pyrazole ring forms a dihedral angle of 16.42?(6)° with the benzene ring. Intra-molecular N-H?O hydrogen bonds generate two S(6) ring motifs. In the crystal, an R(2) (2)(8) ring motif is formed by a pair of inter-molecular N-H?S hydrogen bonds. Inter-molecular C-H?F hydrogen bonds further link the mol-ecules into a three-dimensional network.

| S-EPMC3247501 | 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