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[5-Hydroxy-3-phenyl-1-(pyridin-2-yl)pyrazol-5-olato]diphenylboron.

ABSTRACT: In the title compound, C(26)H(20)BN(3)O, the B atom has tetra-hedral geometry and is linked to two phenyl rings, the O atom of the hy-droxy-pyrazole ring and the N atom of the pyridinyl ring. A six-membered BOCNCN ring forms by coordination of the B atom and the pyridinyl N atom. The BOCNCN ring has an envelope conformation [dihedral angle = 36.7 (1)° between the planar ring atoms and the flap] with the B atom out of the plane. In the 1-(2-pyridin-yl)-3-phenyl-5-hy-droxy-pyrazole group, the pyridinyl ring, the phenyl ring and the pyrazole ring are almost coplanar: the pyrazole ring makes a dihedral angle of 9.56 (8)° with the pyridinyl ring and 17.68 (7)° with the phenyl ring. The crystal structure is stabilized by π-π stacking inter-actions involving the pyridinyl and pyrazole rings of centrosymmetrically related mol-ecules, with ring centroid separations of 3.54 (5) Å.

SUBMITTER: Lee KI

PROVIDER: S-EPMC3099986 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2-[5-(4-Hydroxy-phen-yl)-1-phenyl-1H-pyrazol-3-yl]phenol.

Project description:The title compound, C(21)H(16)N(2)O(2), was derived from 1-(2-hydroxy-phen-yl)-3-(4-methoxy-phen-yl)propane-1,3-dione. The pyrazole ring and one of the hydr-oxy-substituted benzene rings are approximately coplanar, forming a dihedral angle of 7.5 (3)°. The relative conformation of these rings may be influenced by an intra-molecular O-H⋯N hydrogen bond. In the crystal structure, inter-molecular O-H⋯O hydrogen bonds involving different hydr-oxy groups of symmetry-related mol-ecules form extended chains along [201].

| S-EPMC2961782 | biostudies-literature

4-(4-Fluoro-phen-yl)-1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-5-amine.

Project description:In the title compound, C(20)H(15)FN(4), the pyrazole ring forms dihedral angles of 43.51?(6), 39.95?(6) and 32.23?(6)° with the directly attached 4-fluoro-phenyl, pyridine and phenyl rings, respectively. The crystal packing is stabilized by inter-molecular N-H?N and N-H?F hydrogen bonds.

| S-EPMC3295426 | biostudies-literature

1-(5-Hydroxy-1-phenyl-3-trifluoromethyl-1H-pyrazol-1-yl)ethanone.

Project description:The crystal structure of the title compound, C(12)H(9)F(3)N(2)O(2), contains two independent mol-ecules in the asymmetric unit. The mol-ecules are chemically identical but exhibit a significant difference in the dihedral angles between the mean planes of the phenyl and pyrazole rings, with values of of 11.62?(13) and 18.17?(11)°. Moreover, the trifluoro-methyl group in one of the mol-ecules shows rotational disorder of the F atoms, with site occupancy factors of 0.929?(6) and 0.071?(6). The hydroxyl group in each of the mol-ecules shows a strong intra-molecular hydrogen bond with the carbonyl O atom, forming a six-membered ring and forcing the formyl group and pyrazole ring to be coplanarshowing C-C-C-O torsion angles of ?0.3(5)o and 0.°. Weak inter-molecular C-H?O and C-H?F inter-actions contribute to the stabilization of the crystal packing.

| S-EPMC2980148 | biostudies-literature

Bis[4-(1-imino-eth-yl)-3-methyl-1-phenyl-1H-pyrazol-5-olato-κO,N]copper(II).

Project description:In the title complex, [Cu(C(12)H(12)N(3)O)(2)], the Cu(II) ion is tetra-coordinated by two N atoms and two O atoms from two bis-chelating 4-(1-imino-eth-yl)-3-methyl-1-phenyl-1H-pyrazol-5-olate ligands in a square-planar geometry. The two N atoms and two O atoms around the Cu(II) atom are trans to each other, as the Cu(II) atom lies on an inversion centre. The six-membered ring composed of the Cu, an O, an N and three C atoms of the ligand and the pyrazole ring is nearly planar, the largest deviation being 0.037 (4) Å for an N atom. In the crystal, weak inter-molecular C-H⋯N hydrogen-bonding inter-actions link the mol-ecules into chains along the c axis.

| S-EPMC3200712 | biostudies-literature

(5-Hy-droxy-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-4-yl)methanone monohydrate.

Project description:In the title compound, C(16)H(15)N(3)O(2)·H(2)O, the mean plane of the approximately planar pyrazole ring [maximum deviation = 0.0474?(18)?Å] makes dihedral angles of 86.32?(11) and 45.04?(10)° with the phenyl and pyridine rings, respectively. The dihedral angle between the phenyl and pyridine rings is 69.62?(11)°. In the crystal, inter-molecular O-H?O and O-H?N hydrogen bonds connect the components into chains along [010]. The crystal structure is further stabilized by ?-? stacking inter-actions with centroid-centroid distances of 3.7730?(12)?Å.

| S-EPMC3050153 | biostudies-literature

N-[(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)carbon-yl]-N'-(4-hydroxy-phen-yl)thio-urea.

Project description:In the title compound, C(18)H(15)ClN(4)O(2)S, the pyrazole ring makes dihedral angles of 67.4 (1) and 12.5 (1)° with the phenyl and 4-hydroxy-phenyl groups, respectively; the two benzene rings are twisted by 60.1 (1)° with respect to each other. The thio-urea NH groups are involved in N-H⋯O and N-H⋯Cl intra-molecular hydrogen bonds. A hydrogen bond between the phenolic OH group and the pyrazole N atom connects mol-ecules into a one-dimensional polymeric structure.

| S-EPMC2962037 | biostudies-literature

Bis(?-phenyl-methano-lato)bis-({4-[(E)-(4-tert-butyl-phen-yl)(2-pyrid-ylmethyl-imino)meth-yl]-3-methyl-1-phenyl-1H-pyrazol-5-olato}zinc(II)).

Project description:In the title centrosymmetric dimeric Zn(II) complex, [Zn(2)(C(27)H(27)N(4)O)(2)(C(7)H(7)O)(2)], the Zn(II) center is coordinated by two N atoms and one O atom of the ketiminate ligand and two bridging O atoms of the benzyl-alkoxy groups. The geometry around the Zn(II) ions is distorted trigonal-bipyramidal.

| S-EPMC2977319 | biostudies-literature

Bis[4-(4-chloro-benzo-yl)-3-methyl-1-phenyl-1H-pyrazol-5-olato-κO,O']bis-(methanol-κO)nickel(II).

Project description:The mol-ecular structure of the neutral mononuclear title complex, [Ni(C(17)H(12)ClN(2)O(2))(2)(CH(3)OH)(2)], is centrosymmetric. The Ni(II) atom, which is located on an inversion center, is in a distorted octahedral coordination, defined by four O atoms from two ligands as well as two O atoms from two methanol mol-ecules. Inter-molecular O-H⋯N hydrogen bonds between the hy-droxy group of methanol and a pyrazole N atom link the mol-ecules, forming a two-dimensional network parallel to (100).

| S-EPMC3008993 | biostudies-literature

(3,6-Dichloro-pyridin-2-yl)(3,5-dimethyl-1H-pyrazol-1-yl)methanone.

Project description:In the crystal structure of the title compound, C(11)H(9)Cl(2)N(3)O, mol-ecules are held together by short inter-molecular Cl⋯Cl contacts [3.319 (1) Å] and C-H⋯N hydrogen bonds, forming two-dimensional networks parallel to (01).

| S-EPMC2961666 | biostudies-literature

Crystal structure of bis-{(3,5-di-methyl-pyrazol-1-yl)di-hydro-[3-(pyridin-2-yl)pyrazol-1-yl]-borato}iron(II).

Project description:The structure determination of [Fe(C13H15BN5)2] was undertaken as part of a project on the modification of the recently published spin-crossover (SCO) complex [Fe{H2B(pz)(pypz)}2] (pz = pyrazole, pypz = pyridyl-pyrazole). To this end, a new ligand was synthesized in which two additional methyl groups are present. Its reaction with iron tri-fluoro-methane-sulfonate led to a pure sample of the title compound, as proven by X-ray powder diffraction. The asymmetric unit consists of one complex mol-ecule in a general position. The FeII atom is coordinated by two tridentate N-binding {H2B(3,5-(CH3)2-pz)(pypz)}- ligands. The Fe-N bond lengths range between 2.1222 (13) and 2.3255 (15) Å, compatible with FeII in the high-spin state, which was also confirmed by magnetic measurements. Other than a very weak C-H⋯N non-classical hydrogen bond linking individual mol-ecules into rows extending parallel to [010], there are no remarkable inter-molecular inter-actions.

| S-EPMC7405558 | biostudies-literature

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