Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Shahani T

PROVIDER: S-EPMC3006807 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

4-Methyl-5-phenyl-1H-pyrazol-3-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 20100618 Pt 7

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 ...[more]

PMID: 21587918

Similar Datasets

1-Methyl-3-trifluoro-methyl-1H-pyrazol-5-ol.

Project description:In the title compound, C(5)H(5)F(3)N(2)O, the F atoms are disordered over two sets of sites in a 0.64?(3):0.36?(3) ratio. In the crystal structure, O-H?N hydrogen bonds link the mol-ecules into chains and a short C-H?F contact also occurs.

| S-EPMC2970220 | biostudies-literature

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

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

Project description: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.

| S-EPMC3052103 | 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 π-π inter-actions [centroid-centroid distances = 3.5698 (13) and 3.5287 (12) Å].

| S-EPMC3051470 | biostudies-literature

5-Methoxy-methyl-4-phen-oxy-1H-pyrazol-3-ol.

Project description:In the title compound, C(11)H(12)N(2)O(3), the pyrazole ring system is essentially planar [maximum deviation = 0.002 (2) Å] and forms a dihedral angle of 66.93 (9)° with the benzene ring. In the crystal packing, pairs of inter-molecular N-H⋯O and O-H⋯N hydrogen bonds connect neighbouring mol-ecules into dimers, generating R(2) (2)(10) and R(2) (2)(8) ring motifs, respectively. The crystal structure is further stabilized by C-H⋯π inter-actions.

| S-EPMC2971925 | 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

4-[(5-Hydr-oxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl-meth-yl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate.

Project description:The asymmetric unit of the title compound, C(27)H(24)N(4)O(2)·0.5C(2)H(6)O, comprises two crystallographically independent mol-ecules (A and B) with slightly different conformations, and one ethanol mol-ecule of crystallization. Intra-molecular C-H⋯O and O-H⋯O hydrogen bonds generate six- and eight-membered rings, producing S(6) and S(8) ring motifs, respectively. In mol-ecule A, one of the benzene rings is disordered over two positions, with site-occupancy factors of 0.542 (11) and 0.458 (11). The dihedral angles between the central benzene ring and the two outer benzene rings are 73.88 (9) and 82.6 (2)/88.9 (2)° in mol-ecule A, and 80.81 (8) and 79.38 (8)° in mol-ecule B. In the crystal structure, mol-ecules form infinite one-dimensional chains in the (101) plane. The crystal structure is stabilized by inter-molecular O-H⋯N, N-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds, weak C-H⋯π and π-π [centroid-centroid = 3.5496 (1) Å] inter-actions.

| S-EPMC2967978 | biostudies-literature

4-Methyl-5-phenyl-1H-pyrazol-3(2H)-one.

Project description:The asymmetric unit of the title compound, C(10)H(10)N(2)O, contains two crystallographically independent mol-ecules with similar geometries, which exist in the keto form. The C=O bond lengths are 1.2878?(12)?Å in mol-ecule A and 1.2890?(12)?Å in mol-ecule B, indicating that the compound undergoes enol-to-keto tautomerism during the crystallization process. In mol-ecule A, the pyrazole ring is approximately planar [maximum deviation = 0.007?(1)?Å] and forms a dihedral angle of 36.67?(6)° with the attached phenyl ring. In mol-ecule B, the dihedral angle formed between the pyrazole ring [maximum deviation = 0.017?(1)?Å] and the phenyl ring is 41.19?(6)°. In the crystal, inter-molecular N-H?O hydrogen bonds link neighbouring mol-ecules into dimers generating R(2) (2)(8) ring motifs. These dimers are linked into ribbons along [101] via inter-molecular N-H?O hydrogen bonds, forming R(4) (2)(10) ring motifs.

| S-EPMC3050219 | biostudies-literature

5-Methyl-2-phenyl-2H-pyrazol-3-ol.

Project description:The title compound, C(10)H(10)N(2)O, known as Edaravone (MCI-186), was crystallized from methanol. The two independent mol-ecules in the asymmetric unit are linked through an O-H?O hydrogen bond. One mol-ecule adopts a ketone form, while the other adopts an enol form. In the crystal structure, mol-ecules are linked through inter-molecular N-H?O hydrogen bonds, forming chains running along the b axis.

| S-EPMC2959372 | biostudies-other

Tris(5-methyl-3-phenyl-1H-pyrazol-1-yl)methane.

Project description:The first crystal structure of a second-generation tris-(pyrazol-yl)methane, namely the title compound, C(31)H(28)N(6), is reported. The mol-ecule exhibits a helical conformation with an average twist of 35.1°. In addition, there are C-H⋯π inter-actions of 3.202 (2) Å between the pyrazole C-H group and neighbouring phenyl groups.

| S-EPMC2961107 | 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