Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(4-Bromo-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

ABSTRACT: The asymmetric unit of the title compound, C16H11BrN2O, contains two independent mol-ecules with slightly different geometries. The 4-bromo-benzene ring forms dihedral angles of 26.0 (2) and 39.9 (7)° with the pyrazole ring in the two mol-ecules while the phenyl ring is oriented at 19.7 (5) and 7.3 (0)° with respect to the pyrazole ring.

SUBMITTER: Elkady M

PROVIDER: S-EPMC3588988 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

3-(4-Bromo-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C(16)H(11)BrN(2)O, the phenyl and chloro-benzene rings are twisted out of the mean plane of the pyrazole ring, forming dihedral angles of 13.70?(10) and 36.48?(10)°, respectively. The carbaldehyde group is also twisted out of the pyrazole plane [the C-C-C-O torsion angle is 7.9?(3)°]. A helical supra-molecular chain along the b axis and mediated by C-H?O inter-actions is the most prominent feature of the crystal packing.

| S-EPMC3201369 | biostudies-other

3-(4-Bromo-phen-yl)-1-(4-chloro-benz-yl)-1H-pyrazole-5-carbaldehyde.

Project description:The title compound, C(17)H(12)BrClN(2)O, was synthesized by oxidation of [3-(4-bromo-phen-yl)-1-(4-chloro-benz-yl)-1H-pyrazol-5-yl]methanol under mild conditions. The pyrazole ring makes dihedral angles of 3.29 (9) and 74.91 (4)°, respectively, with the bromo-phenyl and chloro-phenyl rings.

| S-EPMC3394000 | biostudies-literature

3-(4-Meth-oxy-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:Four independent mol-ecules comprise the asymmetric unit of the title compound, C(17)H(14)N(2)O(2). The central pyrazoline ring is flanked by an N-bound benzene ring and a C-bound meth-oxy-substituted benzene ring. The greatest difference between the independent mol-ecules is found in the relative orientations of the benzene rings with the range of dihedral angles being 23.59?(6)-42.55?(6)°. In the crystal, extensive C-H?O inter-actions link mol-ecules into layers parallel to (02[Formula: see text]) and these are linked by C-H?? contacts.

| S-EPMC3247369 | biostudies-literature

3-(3-Chloro-2-hy-droxy-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C(16)H(11)ClN(2)O(2), the pyrazole ring makes dihedral angles of 11.88?(13) and 22.33?(13)° with the 3-chloro-2-hy-droxy-benzene group and phenyl rings, respectively. The phenolic hy-droxy group forms an intra-molecular O-H?N hydrogen bond with the imine N atom of the pyrazole unit. The formyl group is virtually coplanar with the pyrazole ring [dihedral angle = 4.5?(19)°] and acts as an acceptor in an intra-molecular C-H?O hydrogen bond closing seven-membered ring. In the crystal, adjacent mol-ecules are linked through C-H?O hydrogen bonds into infinite chains along the b axis.

| S-EPMC3201353 | 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

3-(4-Chloro-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C(16)H(11)ClN(2)O, the chloro-substituted phenyl ring is disordered over two positions with refined site occupancies of 0.503?(2) and 0.497?(2). The dihedral angle between the pyrazole and phenyl rings is 7.93?(7)°. The pyrazole ring also forms dihedral angles of 24.43?(9)° and 28.67?(9)° with the disordered chloro-substituted benzene ring. In the crystal, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds, generating R(2) (1)(7) and R(2) (2)(10) ring motifs. ?-? inter-actions between the pyrazole and phenyl rings [centroid-centroid distance = 3.758?(1)?Å] further stabilize the crystal structure.

| S-EPMC3151838 | biostudies-other

3-Methyl-5-phen-oxy-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C(17)H(14)N(2)O(2), the pyrazole ring makes dihedral angles of 73.67?(4) and 45.99?(4)°, respectively, with the adjacent phenyl and phen-oxy rings. In the crystal, there are no classical hydrogen bonds, but a weak C-H?? inter-action is observed.

| S-EPMC3201428 | biostudies-literature

1-Phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title mol-ecule, C(10)H(8)N(2)O, the five- and six-membered rings form a dihedral angle of 10.14?(9)°. The aldehyde group is almost coplanar with the pyrazole ring to which it is connected [O-C-C-C torsion angle = -179.35?(17)°]. In the crystal, inversion dimers are linked by four C-H?O inter-actions as the carbonyl O atom accepts two such bonds. The dimeric aggregates are linked into supra-molecular layers in the ac plane by C-H?? and ?-? [ring centroid(pyrrole)?ring centroid(phen-yl) = 3.8058?(10)?Å] inter-actions.

| S-EPMC3344042 | biostudies-literature

5-(4-Chloro-phen-oxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C17H13ClN2O2, the phenyl and chloro-benzene rings are inclined to the central pyrazole ring at 40.84?(9) and 65.30?(9)°, respectively. In the crystal, pairs of C-H?? inter-actions link the mol-ecules into inversion dimers and C-H?O hydrogen bonds link these dimers into columns extended in [010]. The crystal packing exhibits short inter-molecular O?Cl contacts of 3.0913?(16)?Å.

| S-EPMC4011310 | biostudies-literature

3,5-Bis(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde.

Project description:In the title mol-ecule, C(16)H(12)F(2)N(2)O, the pyrazole ring adopts a slight envelope conformation with the methyl-ene C atom deviating by 0.114?(3)?Å from the mean plane of the other four atoms [maximum deviation = 0.021?(3)?Å]. The dihedral angles between the four essentially planar atoms of the pyrazole ring and the fluoro-substituted benzene rings are 2.6?(2) and 82.2?(2)°. The dihedral angle between the two benzene rings is 83.7?(2)°. The crystal packing is stabilized by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3120319 | 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