Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Xu JY

PROVIDER: S-EPMC2970220 | biostudies-literature | 2009 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Xu Jia-Ying JY Cheng Wei-Hua WH Yan Jin-Long JL Quan Gui-Xiang GX

Acta crystallographica. Section E, Structure reports online 20090909 Pt 10

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. ...[more]

PMID: 21577842

Similar Datasets

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

3-Ethyl-4-phen-oxy-1-(2,2,2-trifluoro-eth-yl)-1H-pyrazol-5-ol.

Project description:The title compound, C(13)H(13)F(3)N(2)O(2), crystallizes with two independent mol-ecules in the asymmetric unit, with different conformations of their ethyl side chains. The dihedral angles formed between the 1H-pyrazole and benzene rings in the two mol-ecules are 79.44?(6) and 77.81?(6)°. In the crystal, mol-ecules are linked by O?H-N hydrogen bonds into chains propagating along [001] and the packing is further stabilized by ?-? inter-actions [centroid-centroid separations = 3.5409?(10) and 3.6335?(10)?Å].

| S-EPMC3007551 | biostudies-literature

4-(4-Chloro-phen-yl)-1-methyl-3-trifluoro-methyl-1H-pyrazol-5-amine.

Project description:The five-membered ring of the title compound, C(11)H(9)ClF(3)N(3), is almost planar (r.m.s. deviation = 0.002 Å) and the phenyl-ene ring is aligned at 44.8 (1)°. The N atom of the amino substituent shows a pyramidal geometry and is a hydrogen-bond donor to a Cl atom and to a ring N atom, which together generate a layer motif.

| S-EPMC3007940 | 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

4-[5-(Furan-2-yl)-3-trifluoro-methyl-1H-pyrazol-1-yl]benzene-sulfonamide.

Project description:In the title compound, C(14)H(10)F(3)N(3)O(3)S, there are significant twists in the mol-ecule, as seen in the values of the dihedral angles between the pyrazole ring and each of the furan [31.1?(2)°] and benzene rings [55.58?(10)°]. The amino N atom occupies a position almost normal to the benzene ring [N-S-C(ar)-C(ar) (ar = aromatic) torsion angle = 83.70?(19)°]. One amino H atom forms a hydrogen bond to the tricoordinate pyrazole N atom and the other inter-acts with a sulfonamide O atom, forming a supra-molecular chain along [010]. The chains are consolidated into a supra-molecular layers via C-H?O inter-actions involving the second sulfonamide O atom; layers stack along [10-1]. The furan ring was found to be disordered over two diagonally opposite orientations of equal occupancy.

| S-EPMC3344109 | biostudies-literature

2-Trifluoro-methyl-1H-benzimidazole.

Project description:The asymmetric unit of the title compound, C(8)H(5)F(3)N(2), consists of two half-mol-ecules, one lies on a mirror plane and the other is generated by twofold rotation symmetry, with the axis running through the trifluoro-methyl C atom and the attached benzimidazole C atom. The two 2-trifluoro-methyl-1H-benzimidazole mol-ecules are connected by N-H?N hydrogen bonds involving the disordered NH H atoms into chains running parallel to the c axis. One of the trifluoro-methyl groups is disordered over two orientations of equal occupancy.

| S-EPMC3344623 | biostudies-literature

1-(4-Chloro-phen-yl)-1H-pyrazol-3-ol.

Project description:In the title compound, C(9)H(7)ClN(2)O, the dihedral angle between the aromatic ring planes is 11.0?(2)°. In the crystal, inversion dimers linked by pairs of O-H?N hydrogen bonds generate R(2) (2)(8) loops.

| S-EPMC2980223 | 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 ?-? inter-actions [centroid-centroid distances = 3.5698?(13) and 3.5287?(12)?Å].

| S-EPMC3051470 | 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