Browse
Submit Data
Databases
API
Help

Dataset Information

10 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,3-Dimethyl-4-phenyl-sulfanyl-1H-pyrazol-5-ol.

ABSTRACT: In the title compound, C(11)H(12)N(2)OS, the pyrazole ring makes a dihedral angle of 85.40?(8)° with the phenyl ring. In the crystal, inter-molecular N-H?O and C-H?O hydrogen bonds link mol-ecules into a two-dimensional network parallel to the bc plane.

SUBMITTER: Shahani T

PROVIDER: S-EPMC3052103 | biostudies-other | 2011

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

1,3-Dimethyl-4-phenyl-sulfanyl-1H-pyrazol-5-ol.

Shahani Tara T Fun Hoong-Kun HK Ragavan R Venkat RV Vijayakumar V V Sarveswari S S

Acta crystallographica. Section E, Structure reports online 20110216 Pt 3

In the title compound, C(11)H(12)N(2)OS, the pyrazole ring makes a dihedral angle of 85.40 (8)° with the phenyl ring. In the crystal, inter-molecular N-H⋯O and C-H⋯O hydrogen bonds link mol-ecules into a two-dimensional network parallel to the bc plane. ...[more]

PMID: 21522387

Similar Datasets

5-Pentyl-4-phenyl-sulfonyl-1H-pyrazol-3-ol.

Project description:In the title compound, C(14)H(18)N(2)O(3)S, the 1H-pyrazole ring is approximately planar, with a maximum deviation of 0.005?(1)?Å. The dihedral angle formed between the 1H-pyrazole and phenyl rings is 79.09?(5)°. Pairs of inter-molecular N-H?O and O?H?N hydrogen bonds form dimers between neighboring mol-ecules, generating R(2) (2)(10) ring motifs. These dimers are further linked by intermolecular N-H?O and O-H?N hydrogen bonds into two-dimensional arrays parallel to the ac plane. The crystal structure is also stabilized by C-H?? inter-actions.

| S-EPMC2979633 | biostudies-literature

2-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl-idene]indan-1,3-dione.

Project description:In the title compound, C(21)H(16)N(2)O(2), the five-membered heterocyclic ring makes a dihedral angle of 47.06?(6)° with the attached benzene ring, whereas the indan-1,3-dione ring system and the benzene ring are oriented at a dihedral angle of 21.92?(7)°. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R(2) (2)(22) loops. Aromatic ?-? stacking inter-actions [centroid-centroid distances = 3.8325?(12)-3.8600?(12)?Å] also occur.

| S-EPMC3239055 | biostudies-literature

3-Isobutyl-4-phenyl-sulfan-yl-1H-pyrazol-5-ol.

Project description:The asymmetric unit of the title compound, C(13)H(16)N(2)OS, contains two independent mol-ecules (A and B). The pyrazole ring [maximum deviations = 0.0049?(17)?Å in mol-ecule A and 0.0112?(19)?Å in mol-ecule B] makes a dihedral angle of 70.23?(11) and 73.18?(12)° with the phenyl ring in mol-ecules A and B, respectively. The isobutyl group in mol-ecule B is disordered over two sets of sites with a ratio of refined occupancies of 0.858?(5):0.142?(5). In the crystal, mol-ecules A and B are linked via a pair of inter-molecular N-H?O hydrogen bonds, generating an R(2) (2)(8) ring motif. These ring motifs are further linked into two-dimensional arrays parallel to the bc plane by inter-molecular N-H?O and weak C-H?S hydrogen bonds. The crystal is further stablized by weak ?-? inter-actions [centroid-centroid distances = 3.5698?(13) and 3.5287?(12)?Å].

| S-EPMC3051470 | biostudies-literature

4-(1,3-Benzothia-zol-2-yl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:The central five-membered ring of the title compound, C(18)H(15)N(3)OS, is almost planar (r.m.s. deviation = 0.028?Å) and the benzothia-zole fused-ring system is close to coplanar with this ring [dihedral angle = 6.1?(1)°]. The phenyl substituent is twisted by 62.5?(1)°.

| S-EPMC3201387 | biostudies-literature

4-{[(E)-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl-idene]amino}-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:The title Schiff base compound, C(23)H(23)N(5)O, was synthesized by the reaction of 4-amino-phenazone and 3,5-dimethyl-1-phenyl-pyrazole-4-carbaxaldehyde. The mol-ecule adopts an E configuration about the central C=N double bond. A weak intra-molecular C-H?O hydrogen bond generates an S(6) ring motif. The dihedral angle between the pyrazole rings is 24.72?(10)° and the dihedral angles between the pyrazole rings and the adjacent phenyl rings are 58.67?(10) and 46.58?(11)°. The crystal structure is stabilized by weak C-H?? inter-actions involving the pyrazolone and phenyl rings.

| S-EPMC3006732 | biostudies-literature

4-Methyl-5-phenyl-1H-pyrazol-3-ol.

Project description:The title compound, C(10)H(10)N(2)O, crystallizes with two independent mol-ecules in the asymmetric unit, having closely comparable geometries. The dihedral angles between the 1H-pyrazole and benzene rings in the two mol-ecules are 39.57?(14) and 41.95?(13)°. The two mol-ecules are each connected to neighbouring mol-ecules by pairs of inter-molecular O-H?N hydrogen bonds, forming dimers with R(2) (2)(8) ring motifs. These dimers are further linked into R(4) (4)(10) ring motifs by inter-molecular N-H?O hydrogen bonds, forming chains along [101]. The crystal structure is further stabilized by a C-H?? inter-action.

| S-EPMC3006807 | biostudies-other

1-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-phenyl-isoquinoline.

Project description:The mol-ecular conformation of the title compound, C(20)H(17)N(3), is stabilized by an intramolecular C-H?N inter-action. The crystal structure shows inter-molecular C-H?? inter-actions. The dihedral angle between the isoquinoline unit and the phenyl ring is 11.42?(1)° whereas the isoquinoline unit and the pendent dimethyl pryrazole unit form a dihedral angle of 50.1?(4)°. Furthermore, the angle between the mean plane of the phenyl ring and the dimethyl pyrazole unit is 47.3?(6)°.

| S-EPMC2977163 | biostudies-literature

Crystal structure of 4-{[(cyano-imino)(methyl-sulfanyl)meth-yl]amino}-1,5-dimethyl-2-phenyl-2,3-di-hydro-1H-pyrazol-3-one.

Project description:In the title compound, C14H15N5OS, the tautomer present in the solid state is that in which the immediately exocyclic N atom bears the H atom. The central five-membered ring is almost planar (r.m.s. deviation = 0.025 Å), but both its N atoms are significantly pyramidalized. A classical hydrogen bond from the N-H group to the cyanide N atom forms inversion-symmetric dimers, which are further linked by C-H⋯O inter-actions.

| S-EPMC4331913 | biostudies-literature

3,4-Dimethyl-1-phenyl-pyrano[2,3-c]pyrazol-6(1H)-one.

Project description:In the title compound, C(14)H(12)N(2)O(2), the dihedral angle between the phenyl ring and the 3,4-dimethyl-pyrano[2,3-c]pyrazol-6(1H)-one system is 7.28?(6)°. An intra-molecular C-H?O inter-action generates an S(6) ring. In the crystal, the mol-ecules are linked by C-H?O hydrogen bonds, forming C(8) chains. C-H?? and ?-? inter-actions [centroid-centroid separation = 3.6374?(12)?Å] further consolidate the packing.

| S-EPMC3099778 | biostudies-literature

4-[(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl-idene-amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:In the mol-ecule of the title compound, C(22)H(20)ClN(5)O, the atoms of the two pyrazole rings and the -C=N- group which joins them are essentially coplanar, with an r.m.s. deviation of 0.054?(2)?Å. The phenyl rings form dihedral angles of 41.24?(5) and 55.53?(5)° with this plane. The crystal structure is stabilized by weak inter-molecular ?-? inter-actions, with centroid-to-centroid distances of 3.6179?(13)?Å between the imidazole rings.

| S-EPMC3009036 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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