Browse
Submit Data
Databases
API
Help

Dataset Information

49 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: In the title compound, C(18)H(17)ClN(2)O(2), the benzene rings form dihedral angles of 6.69 (6) and 74.88 (5)° with the 4,5-dihydro-1H-pyrazole ring. The benzene rings form a dihedral angle of 76.67 (5)° with each other. In the crystal, mol-ecules are linked via bifurcated (C,C)-H⋯O hydrogen bonds into chains along [010]. The crystal structure is further consolidated by C-H⋯π inter-actions.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3343987 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Fun Hoong-Kun HK Quah Ching Kheng CK Samshuddin S S Samshuddin S S Narayana B B Sarojini B K BK

Acta crystallographica. Section E, Structure reports online 20120310 Pt 4

In the title compound, C(18)H(17)ClN(2)O(2), the benzene rings form dihedral angles of 6.69 (6) and 74.88 (5)° with the 4,5-dihydro-1H-pyrazole ring. The benzene rings form a dihedral angle of 76.67 (5)° with each other. In the crystal, mol-ecules are linked via bifurcated (C,C)-H⋯O hydrogen bonds into chains along [010]. The crystal structure is further consolidated by C-H⋯π inter-actions. ...[more]

PMID: 22589896

Similar Datasets

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

Project description:The title mol-ecule, C(18)H(18)N(2)O(2), is V-shaped with the pyrazoline moiety being inclined to the adjacent phenyl ring by an angle of 6.49 (9)°, while the 4-meth-oxy-substituted ring is inclined to the pyrazoline ring by 82.99 (9)°. In the crystal, adjacent mol-ecules are linked by C-H⋯O inter-actions, forming chains propagating in [100]. There are also C-H⋯π inter-actions involving adjacent mol-ecules and those related by an inversion center.

| S-EPMC3011559 | biostudies-literature

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

Project description:In the title compound, C(17)H(14)Cl(2)N(2)O, the dihedral angles between the pyrazole ring and the mean planes of the benzene and chloro-substituted benzene rings are 75.97 (1) and 16.63 (1)° respectively. In the crystal, two weak C-H⋯O inter-molecular hydrogen bonds and π-π stacking inter-actions [centroid-centroid distances = 3.774 (4) and 3.716 (7) Å] are observed.

| S-EPMC3007262 | biostudies-literature

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-[5-(4-Chloro-phen-yl)-3-(4-hy-droxy-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]-ethanone.

Project description:In the title compound, C(17)H(15)ClN(2)O(2), the benzene rings form dihedral angles of 89.56 (5) and 5.87 (5)° with the mean plane of the pyrazoline ring (r.m.s. deviation = 0.084 Å). The dihedral angle between the two benzene rings is 87.57 (5)°. In the crystal, mol-ecules are linked by O-H⋯O and C-H⋯O hydrogen bonds into a helical chain along the c axis. Between the chains weak C-H⋯N and C-H⋯O inter-actions are present. The crystal studied was an inversion twin with a domain ratio of 0.72 (4):0.28 (4).

| S-EPMC3297879 | biostudies-literature

1-[5-(2-Chloro-phen-yl)-5-hy-droxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-ethanone.

Project description:The title compound, C(12)H(13)ClN(2)O(2), crystallizes with two independent but very similar mol-ecules (A and B) in the asymmetric unit. The pyrazole ring in each mol-ecule has an envelope conformation. The dihedral angle between the pyrazole ring mean plane and the benzene ring is 86.07 (14)° in A and 85.99 (14)° in B. In the crystal, the A and B mol-ecules are linked via a pair of O-H⋯O hydrogen bonds, forming dimers. These dimers are further linked via C-H⋯O inter-actions to form -A-B-A-B- chains propagating along the c-axis direction.

| S-EPMC3297897 | 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

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

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-literature

N-[2-({[1-(4-Chloro-phen-yl)-1H-pyrazol-3-yl]-oxy}meth-yl)phen-yl]-N-meth-oxy-hydrazinecarboxamide.

Project description:In the title compound, C(18)H(18)ClN(5)O(3), the hydrazinecarboxamide N-N-C(O)-N unit is nearly planar [maximum deviation = 0.074 (2) Å] and is inclined at a dihedral angle of 57.43 (7)° with respect to the plane of the attached benzene ring. The chloro-phenyl group makes dihedral angles of 19.71 (7) and 34.07 (6)° with the pyrazole and benzene rings, respectively. In the crystal, pairs of N-H⋯O hydrogen bonds link the mol-ecules into inversion dimers that are further linked into chains along the a-axis direction by N-H⋯N hydrogen bonds. In addition, π-π stacking inter-actions are observed between benzene rings [centroid-centroid distance = 3.680 (1) Å].

| S-EPMC3470263 | biostudies-literature

1-{5-[4-(Hex-yloxy)phen-yl]-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl}ethanone.

Project description:The crystal structure of the title compound, C(23)H(28)N(2)O(2), is composed of discrete mol-ecules with bond lengths and angles quite typical for pyrazoline derivatives of this class. The plane containing the pyrazoline unit is nearly planar with the mean plane of the phenyl ring at the 3-position, making a dihedral angle of 1.96 (3)°. The crystal packing is stabilized by weak C-H⋯π inter-actions involving both of the aromatic rings.

| S-EPMC2983223 | 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