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2-[3,5-Bis(4-meth-oxy-phen-yl)-4,5-di-hydro-1H-pyrazol-1-yl]-4,6-bis-(4-meth-oxy-phen-yl)pyrimidine.

ABSTRACT: In the title compound, C(35)H(32)N(4)O(4), the pyrazole ring forms a dihedral angle of 15.04?(8)° with the adjacent pyrimidine ring. The pyrimidine ring forms dihedral angles of 9.95?(8) and 1.86?(7)° with its adjacent meth-oxy-substituted benzene rings, whereas the equivalent angles are 80.24?(9) and 11.55?(9)° for the pyrazole ring and its adjacent benzene rings. The crystal packing features ?-? inter-actions, the centroid-centroid distance between the pyrimidine and methoxyphenyl rings being 3.604?(1)?Å. The pyrazole ring is nearly planar, with a maximum deviation of 0.020?(3)?Å for the -CH(2)- carbon.

SUBMITTER: Kant R

PROVIDER: S-EPMC3414322 | BioStudies | 2012-01-01T00:00:00Z

REPOSITORIES: biostudies

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2-[3,5-Bis-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]-4,6-bis(4-fluoro-phenyl)pyrimidine.

Project description:In the title compound, C(31)H(20)F(4)N(4), the pyrazole ring adopts an envelope conformation and forms a dihedral angle of 9.91?(6)° with the adjacent pyrimidine ring. The pyrimidine ring forms dihedral angles of 9.23?(6) and 2.16?(5)° with its adjacent fluoro-substituted benzene rings, whereas these angles are 88.22?(6) and 9.66?(6)° for the pyrazole ring and its adjacent benzene rings. In the crystal, mol-ecules are linked by C-H?F hydrogen bonds into ribbons along [01-1]. The crystal packing is further stabilized by C-H?? and by ?-? inter-actions, with centroid-centroid distances of 3.7428?(7) and 3.7630?(6)?Å.

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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, ?-? stacking inter-actions are observed between benzene rings [centroid-centroid distance = 3.680?(1)?Å].

1000-01-01 | S-EPMC3470263 | BioStudies

N-(4-Meth-oxy-phen-yl)-6-methyl-2-phenyl-5-{[4-(tri-fluoro-meth-yl)anilino]meth-yl}pyrimidin-4-amine.

Project description:The title compound, C26H23F3N4O, crystallizes with two symmetry-independent mol-ecules in the asymmetric unit, denoted A and B, which differ mainly in the rotation of the meth-oxy-phenyl ring. The -CF3 group of mol-ecule B is disordered by rotation, with the F atoms split over two sets of sites; the occupancy factor for the major component is 0.853?(4). The dihedral angles between the pyrimidine ring and the attached phenyl, meth-oxy-phenyl and tri-fluoro-methyl-phenyl rings are 8.1?(2), 37.5?(2) and 70.7?(2)°, respectively, in mol-ecule A, and 9.3?(2), 5.3?(2) and 79.7?(2)° in mol-ecule B. An intra-molecular N-H?N hydrogen bond occurs in each mol-ecule. In the crystal, two crystallographically independent mol-ecules associate into a dimer via a pair of N-H?N hydrogen bonds, with a resulting R 2 (2)(12) ring motif and ?-? stacking inter-actions [centroid-centroid distance = 3.517?(4)?Å] between the pyrimidine rings. For the A mol-ecules, there are inter-molecular C-H?O hydrogen bonds between an aryl C atom of meth-oxy-phenyl ring and a meth-oxy O atom of an adjacent mol-ecule. A similar inter-action is lacking in the B mol-ecules.

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1-[4-(Difluoro-meth-oxy)phen-yl]-N-(3,4-dimeth-oxy-phen-yl)-1H-1,2,4-triazole-3-carboxamide.

Project description:Two crystallographically independent mol-ecules, A and B, with similar conformations are present in the asymmetric unit of the title compound, C(18)H(16)F(2)N(4)O(4). In mol-ecule A, the plane of the 1,2,4-triazole ring is tilted relative of the 4-difluoro-meth-oxy-substituted and the 3,4-dimeth-oxy-substituted benzene rings by 6.5?(2) and 16.4?(1)°, respectively. The -CHF(2) group is twisted away from the plane of the benzene ring, with a dihedral angle between the O-C bond of the OCHF(2) group and the plane of the adjacent phenyl ring of 38.6?(3)°. The corresponding parameters for mol-ecule B are 7.7?(1), 9.5?(2) and 25.2?(2)°. In both mol-ecules, the conformations are stabilized by intra-molecular N-H?N and C-H?O hydrogen bonds. There are also C-H?? contacts between the methyl groups and the benzene rings, and ?-? stacking inter-actions between the benzene rings of adjacent parallel A mol-ecules [centroid-centroid distance = 3.8942?(17)?Å]. ?-? inter-actions are also observed between the triazole ring and one of the benzene rings of parallel B mol-ecules [centroid-centroid distance = 3.7055?(16)?Å].

1000-01-01 | S-EPMC3007844 | BioStudies

2-[3-Meth-oxy-5-(pyrimidin-2-yl)phen-yl]pyrimidine.

Project description:The title compound, C15H12N4O, was synthesized by a standard Suzuki cross-coupling reaction. The terminal pyrim-idine rings are rotated at dihedral angles of 12.06?(4) and -13.13?(4)° with respect to the central benzene ring. In the crystal, the mol-ecules are connected by two kinds of C-H?N hydrogen bonds, forming zigzag chains along the c axis. Weak ?-? inter-actions between the benzene and one of the pyrimidine rings are also found and stack the mol-ecules along the b axis [centroid-centroid distance = 4.112?(3)?Å].

2013-01-01 | S-EPMC3588471 | BioStudies

Crystal structure of (3,5-di-chloro-2-hy-droxy-phen-yl){1-[(naphthalen-1-yl)carbon-yl]-1H-pyrazol-4-yl}methanone.

Project description:The title compound, C21H12Cl2N2O3, is a 1,4-diaroyl pyrazole derivative and has three aromatic rings. The dihedral angles between the naphthalene ring system and the pyrazole ring, the pyrazole and phenyl rings and the naphthalene ring system and the phenyl ring are 49.44?(13), 49.87?(16) and 0.58?(11)°, respectively. The phenolic proton forms an intra-molecular O-H?O hydrogen bond with an adjacent carbonyl O atom. In the crystal, the mol-ecules are linked through stacking inter-actions between the pyrazole rings [centroid-centroid distances = 3.546?(3)] and between the naphthalene ring system and the phenyl ring [centroid-centroid distances = 3.609?(4)?Å] along the a-axis direction. The mol-ecules are further connected through C-H?O hydrogen bonds, forming inversion dimers.

1000-01-01 | S-EPMC4257447 | BioStudies

(2E)-1-(4-Bromo-phen-yl)-3-[3-(4-meth-oxy-phen-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-en-1-one.

Project description:The pyrazole ring in the title compound, C25H19BrN2O2, is almost planar (r.m.s. deviation = 0.003?Å) and forms dihedral angles of 7.56?(13) and 56.48?(13)° with the N- and C-bound benzene rings, respectively. The prop-2-en-1-one residue has an E conformation about the C=C double bond [1.328?(4)?Å] and is almost coplanar with the pyrazole ring [C-C-C-C torsion angle = -174.4?(3)°]. A twist between the prop-2-en-1-one unit and the terminal benzene ring is evident [C-C-C-C torsion angle = -15.4?(4)°]. In the crystal, mol-ecules are consolidated into a three-dimensional architecture by C-H?O, C-H?? and ?-? [centroid-centroid separation = 3.7597?(16)?Å] inter-actions.

1000-01-01 | S-EPMC3770408 | BioStudies

N-(2-Meth-oxy-benz-yl)-9-(oxolan-2-yl)-9H-purin-6-amine.

Project description:The title compound, C17H19N5O2, features an almost planar purine skeleton (r.m.s. deviation = 0.009?Å) substituted by a tetra-hydro-furan ring, which adopts an envelope conformation. The purine and benzene rings subtend a dihedral angle of 66.70?(3)°. In the crystal, pairs of N-H?N hydrogen bonds connect adjacent mol-ecules into inversion dimers. C-H?N, C-H?O, C-H?? and ?-? inter-actions [pyrimidine ring centroid-centroid distance = 3.3909?(1)?Å] connect the dimers into a three-dimensional architecture.

1000-01-01 | S-EPMC3629632 | BioStudies

N-(2-{[5-Bromo-2-(piperidin-1-yl)pyrimidin-4-yl]sulfan-yl}-4-meth-oxy-phen-yl)-4-methyl-benzene-sulfonamide.

Project description:In the title compound, C(23)H(25)BrN(4)O(3)S(2), the benzene rings bridged by the sulfonamide group are tilted relative to each other by 69.7?(1)° and the dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 70.4?(1)°. The mol-ecular conformation is stabilized by a weak intra-molecular ?-? stacking inter-action between the pyrimidine and the 4-methyl benzene rings [centroid-centroid distance = 3.633?(2)?Å]. The piperidine ring adopts a chair conformation. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H?O hydrogen bonds.

1000-01-01 | S-EPMC3470193 | BioStudies

5-(4-Meth-oxy-phen-yl)-3-(pyridin-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title compound, C(16)H(16)N(4)OS, the dihedral angle between the pyridine and benzene rings is 81.08?(6)°. The pyrazole ring makes dihedral angles of 12.36?(7) and 87.96?(6)°, respectively, with the pyridine and benzene rings. In the crystal, mol-ecules are linked by N-H?O and N-H?S hydrogen bonds and a weak C-H?S inter-action into a layer parallel to the ab plane. Weak C-H?? and ?-? inter-actions [centroid-centroid distances = 3.7043?(9) and 3.8120?(7)?Å] are also observed.

2011-01-01 | S-EPMC3239124 | BioStudies

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