Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-[5-(4-Bromo-phen-yl)-3-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]butan-1-one.

ABSTRACT: In the title compound, C(19)H(18)BrFN(2)O, the benzene rings form dihedral angles of 5.38?(7) and 85.48?(7)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0849?Å), which approximates to an envelope conformation with the -CH(2)- group as the flap. The dihedral angle between the benzene rings is 82.86?(7)°. In the crystal, C-H?F and C-H?O hydrogen bonds link the mol-ecules to form inversion dimers and together these generate chains along [011]. The crystal packing also features C-H?? inter-actions.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3435682 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-[5-(4-Bromo-phen-yl)-3-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]butan-1-one.

Fun Hoong-Kun HK Loh Wan-Sin WS Sapnakumari M M Narayana B B Sarojini B K BK

Acta crystallographica. Section E, Structure reports online 20120808 Pt 9

In the title compound, C(19)H(18)BrFN(2)O, the benzene rings form dihedral angles of 5.38 (7) and 85.48 (7)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0849 Å), which approximates to an envelope conformation with the -CH(2)- group as the flap. The dihedral angle between the benzene rings is 82.86 (7)°. In the crystal, C-H⋯F and C-H⋯O hydrogen bonds link the mol-ecules to form inversion dimers and together these generate chains along [011]. The crystal packing a ...[more]

PMID: 22969553

Similar Datasets

1-[3-(4-Chloro-phen-yl)-5-(4-meth-oxy-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]butan-1-one.

Project description:In the title compound, C(20)H(21)ClN(2)O(2), the benzene rings form dihedral angles of 6.35 (5) and 81.82 (5)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.145 Å). This latter ring adopts an envelope conformation with the CH grouping as the flap. The dihedral angle between the benzene rings is 75.63 (4)°. In the crystal, mol-ecules are linked by C-H⋯Cl and C-H⋯O hydrogen bonds into chains along [-201]. The crystal structure also features C-H⋯π inter-actions.

| S-EPMC3343949 | biostudies-literature

1-[3,5-Bis(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the asymmetric unit of the title compound, C(17)H(14)F(2)N(2)O, there are three independent mol-ecules (A, B and C) which differ slightly in the relative orientations of the two fluoro-phenyl rings. In mol-ecules A and C one of the fluoro-phenyl rings is disordered over two positions, with occupancy ratios of 0.72 (2):0.28 (2) for mol-ecule A and 0.67 (2):0.33 (2) for mol-ecule C. The dihedral angle between the two fluoro-phenyl rings in the independent mol-ecules lie in the range 70.3 (3)-84.0 (3)°. In the crystal structure, the mol-ecules are linked via inter-molecular C-H⋯O and C-H⋯F hydrogen bonds and π⋯π stacking inter-actions [centroid-centroid distance = 3.7508 (13) Å], forming a three-dimensional network.

| S-EPMC2983722 | biostudies-literature

5-(4-Bromo-phen-yl)-3-(4-fluoro-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(21)H(16)BrFN(2), the fluoro-substituted benzene ring is disordered over two orientations about the C-F bond and the C-C bond between the benzene and pyrazole groups with a site-occupancy ratio of 0.516 (8):0.484 (8). The central pyrazole ring [maximum deviation = 0.035 (3) Å] makes dihedral angles of 22.4 (2), 11.0 (2), 77.19 (16) and 7.44 (17)° with the two disorder components of the benzene ring, the bromo-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol-ecules are linked into a layer parallel to the bc plane through C-H⋯π inter-actions.

| S-EPMC3435702 | biostudies-literature

1-[3-(4-Fluoro-phen-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(17)H(15)FN(2)O, the pyrazoline ring adopts a flattened envelope conformation. The dihedral angle between the fluoro-substituted benzene ring and the phenyl ring is 69.20 (5)°. In the crystal, a pair of C-H⋯O hydrogen bonds link neighbouring mol-ecules, forming an inversion dimer. The crystal structure is further consolidated by C-H⋯π inter-actions and by a π-π inter-action with a centroid-centroid distance of 3.7379 (6) Å.

| S-EPMC3435661 | biostudies-literature

4-[3,4-Dimethyl-1-(4-methyl-phen-yl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]-3,4-dimethyl-1-(4-methyl-phen-yl)-4,5-dihydro-1H-pyrazol-5-one.

Project description:In the title compound, C(24)H(26)N(4)O(2), the complete mol-ecule is generated by the application of twofold symmetry. The pyrazole ring is approximately planar [r.m.s. deviation = 0.026 Å] and the benzene ring is twisted out of this plane [dihedral angle = 21.94 (7)°]. A twist in the mol-ecule about the central C-C bond [1.566 (3) Å] is also evident [C-C-C-C torsion angle = 44.30 (14)°]. Supra-molecular layers in the bc plane are formed in the crystal packing via C-H⋯O and C-H⋯π inter-actions.

| S-EPMC3343962 | biostudies-literature

1-[5-(4-Bromo-phen-yl)-3-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title mol-ecule, C(17)H(14)BrFN(2)O, the benzene rings form dihedral angles of 6.58?(6) and 85.31?(6)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0231?Å). The latter ring is planar with a maximum deviation of 0.032?(1)?Å The dihedral angle between the benzene rings is 78.75?(6)°. In the crystal, weak C-H?O and C-H?F hydrogen bonds link the mol-ecules into corrugated layers parallel to the ab plane.

| S-EPMC3415024 | biostudies-other

5-Bromo-2-[5-(4-nitro-phen-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]pyrimidine.

Project description:In the title pyrazoline compound, C(19)H(14)BrN(5)O(2), the essentially planar pyrazoline and pyrimidine rings [maximum deviations = 0.013 (1) and 0.009 (1) Å, respectively] are inclined slightly to one another, making a dihedral angle of 10.81 (10)°. The nitro-benzene unit is almost perpendicular to the attached pyrazoline ring, as indicated by the dihedral angle of 84.61 (8)°. In the crystal structure, inter-molecular C-H⋯N contacts link the mol-ecules into dimers in an anti-parallel manner. These dimers are further linked into one-dimensional chains along the b axis via C-H⋯O contacts. The crystal structure is consolidated by three different inter-molecular π-π inter-actions [range of centroid-centroid distances = 3.5160 (11)-3.6912 (11) Å].

| S-EPMC2972095 | biostudies-literature

4-{1-[4-(4-Bromo-phen-yl)-1,3-thia-zol-2-yl]-5-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-3-yl}-5-methyl-1-(4-methyl-phen-yl)-1H-1,2,3-triazole.

Project description:In the title compound, C(28)H(22)BrFN(6)S, the central pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angles between the least-squares plane through this ring and the adjacent thia-zole [18.81?(15)°] and triazole [1.83?(16)°] rings indicate a twist in the mol-ecule. A further twist is evident by the dihedral angle of 64.48?(16)° between the triazole ring and the attached benzene ring. In the crystal, C-H?N, C-H?F, C-H?? and ?-? inter-actions [occurring between the thia-zole and triazole rings, centroid-centroid distance = 3.571?(2)?Å] link mol-ecules into a three-dimensional architecture. The sample studied was a non-merohedral twin; the minor twin component refined to 47.16?(7)%.

| S-EPMC3379506 | biostudies-literature

1-{3-(4-Chloro-phen-yl)-5-[4-(propan-2-yl)phen-yl]-4,5-di-hydro-1H-pyrazol-1-yl}butan-1-one.

Project description:In the title compound, C22H25ClN2O, the pyrazole ring exhibits an envelope conformation with the methine C atom as the flap. The benzene rings are twisted by 3.3?(5) and 84.6?(5)° from the pyrazole mean plane, and are inclined to each other by 81.4?(4)°. In the crystal, pairs of weak C-H?O hydrogen bonds form centrosymmetric dimers with an R 2 (2)(16) graph-set motif. C-H?? inter-actions link the dimers into columns propagating in [100].

| S-EPMC4120539 | biostudies-literature

2-[5-(4-Fluoro-phen-yl)-3-(4-methyl-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thia-zole.

Project description:In the title compound, C25H20FN3S, two independent mol-ecules comprise the asymmetric unit, which differ in the relative orientation of the fluoro-benzene ring with respect to the pyrazole ring to which it is attached [dihedral angles = 89.39?(17) and 75.23?(16)° in the two mol-ecules]. Each pyrazole ring adopts an envelope conformation with the methine C atom being the flap atom. There are additional twists in the mol-ecules, e.g. between the five-membered rings [dihedral angles = 18.23?(16) and 17.84?(16)°] and between the thia-zole and attached phenyl ring [10.26?(16) and 20.87?(15)°]. Overall, each mol-ecule has a T-shape. In the crystal, mol-ecules are connected into a three-dimensional architecture by weak C-H?? inter-actions.

| S-EPMC3588500 | 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