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7-Chloro-5-methyl-2-phenyl-pyrazolo-[1,5-a]pyrimidine.

ABSTRACT: The fused pyrazole and pyrimidine rings in the title compound, C13H10ClN3, are almost coplanar, their planes being inclined to one another by 0.8?(2)°. The mean plane of the fused ring system is nearly coplanar with the phenyl ring, as indicated by the dihedral angle between their planes of 9.06?(7)°.

SUBMITTER: Bassoude I

PROVIDER: S-EPMC3648278 | BioStudies | 2013-01-01

REPOSITORIES: biostudies

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Ethyl 7-methyl-2-phenyl-pyrazolo-[1,5-a]pyrimidine-5-carboxyl-ate.

Project description:The fused pyrazole and pyrimidine rings in the title compound, C16H15N3O2, are almost coplanar, being inclined to one another by 1.31?(12)°. The mean plane of this fused ring system is nearly coplanar with the phenyl ring, as indicated by the dihedral angle between their planes of 1.31?(12)°. The fused-ring system and the phenyl ring are nearly coplanar, as indicated by the dihedral angle of 1.27?(10)°. In the crystal, mol-ecules form inversion dimers via pairs of C-H?O hydrogen bonds. C-H?N inter-actions connect the dimers into a three-dimensional network. In addition, ?-? contacts are observed, with centroid-centroid distances of 3.426?(2)?Å.

2013-01-01 | S-EPMC3648271 | BioStudies

N-(2-Bromo-4-methyl-phen-yl)-2-(5-methyl-2-phenyl-pyrazolo-[1,5-a]pyrimidin-7-yl)acetamide.

Project description:The fused pyrazole and pyrimidine rings in the title compound, C22H19BrN4O, are almost coplanar, their planes being inclined to one another by 2.08?(13)°. The dihedral angles formed by the mean plane of the fused ring system and the phenyl and benzene rings are 16.21?(4) and 82.84?(4)°, respectively. An intra-molecular N-H?N hydrogen bond is observed. In the crystal, mol-ecules form inversion dimers via pairs of C-H?O hydrogen bonds. ?-? inter-actions, with centroid-centroid distances of 3.4916?(9)?Å, connect the dimers into a three-dimensional network.

2013-01-01 | S-EPMC3684917 | BioStudies

2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)acetic acid.

Project description:In the title mol-ecule, C(13)H(13)N(3)O(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation in which the S and an adjacent C atom are displaced by 0.919?(3) and 0.300?(4)?Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined at a dihedral angle of 18.32?(12)° with respect to each other. The acetate group is oriented at 80.75?(8)° with respect to the pyrazole ring. The crystal structure is stabilized by O-H?N and C-H?O hydrogen bonds, resulting in fused eight- and seven-membered rings with R(2) (2)(8) and R(2) (2)(7) graph-set motifs, respectively.

1000-01-01 | S-EPMC3379518 | BioStudies

Crystal structure of methyl 1-methyl-3,5-diphenyl-7-tosyl-3,6,7,11b-tetra-hydro-pyrazolo-[4',3':5,6]pyrano[3,4-c]quinoline-5a(5H)-carboxyl-ate.

Project description:In the title compound, C35H31N3O5S, the piperidine ring adopts an envelope conformation, with the methine C atom as the flap, and the pyran ring adopts a sofa conformation. The mean planes of these two rings are almost normal to one another, making a dihedral angle of 85.96?(5)°. The two phenyl rings, one attached to the pyrazole ring and the other to the pyran ring, are inclined to one another by 65.41?(11)°. They are inclined to the mean planes of the rings to which they are attached by 12.59?(11) and 70.09?(9)°, respectively. There is an intra-molecular C-H?? inter-action involving the tosyl-ate methyl group and the phenyl ring attached to the pyrazole ring. In the crystal, mol-ecules are linked by C-H?? inter-actions, forming ribbons parallel to (10-2). The ribbons are linked by slipped parallel ?-? inter-actions involving inversion-related pyrazole rings [inter-centroid distance = 3.672?(2)?Å], forming slabs parallel to (001). A preliminary report of this structure has been published [Bakthadoss et al. (2014 ?). Eur. J. Org. Chem. pp. 1505-1513].

2014-01-01 | S-EPMC4257454 | BioStudies

7-(2,4-Dichloro-phen-yl)-2-methyl-sulfanyl-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Project description:In the mol-ecule of the title compound, C(14)H(8)Cl(2)N(4)S, all the ring atoms in the pyrazolopyrimidine system are almost coplanar, the largest deviation from the mean plane being 0.027?(2)?Å for a C atom. The conformation of the methyl-sulfanyl group is anti-periplanar, with a torsion angle of -176.7?(2)°. A weak inter-molecular C-H?N hydrogen bond and a Cl?N halogen bond [Cl?N = 3.196?(5)?Å] with a nearly linear N?Cl-C angle [174.2?(1)°] link the mol-ecules into a two-dimensional assembly. Face-to-face ?-? stacking, with a centroid-centroid separation of 3.557?(2)?Å and an angle of 7.1?(1)° between the two planes, completes the inter-molecular inter-actions in the solid state.

1000-01-01 | S-EPMC2977792 | BioStudies

4-(4-Bromo-phen-yl)-3-methyl-1-phenyl-6,7-dihydro-1H-pyrazolo-[3,4-b]thieno[2,3-e]pyridine 5,5-dioxide.

Project description:In the title compound, C(21)H(16)BrN(3)O(2)S, the pyrazole and pyridine rings are nearly coplanar, the dihedral angle between their planes being 3.17?(14)°. The 2,3-dihydro-thio-phene ring adopts an envelope conformation. The 4-bromo-phen-yl/pyridine ring and phen-yl/pyrazole rings form dihedral angles of 60.06?(9) and 33.49?(11)°, respectively. There is an intra-molecular C-H?N hydrogen bond. The crystal packing is stabilized by inter-molecular C-H?O hydrogen bonding and C-H?? inter-actions.

1000-01-01 | S-EPMC3238837 | BioStudies

2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)-N-(2-fluoro-benz-yl)acetamide.

Project description:In the title mol-ecule, C(20)H(19)FN(4)O(3)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S atom displaced by 0.668?(4)?Å from the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined with respect to each other at a dihedral angle of 17.4?(3)°. The acetamide chain (O/N/C/C/C) linking the pyrazole and 2-fluoro-benzyl rings is essentially planar (r.m.s. deviation = 0.030?Å) and forms dihedral angles with the mean planes of these rings of 78.8?(2) and 78.89?(14)°, respectively. The crystal structure is stabilized by N-H?O and C-H?O hydrogen-bonding inter-actions, resulting in a six-membered ring with an R(2) (1)(6) motif, while C-H?O and C-H?F hydrogen-bonding inter-actions result in chains of mol-ecules lying along the c axis in a zigzag fashion.

1000-01-01 | S-EPMC3414926 | BioStudies

Crystal structure of methyl 3-(3-fluoro-phen-yl)-1-methyl-1,3a,4,9b-tetra-hydro-3H-thio-chromeno[4,3-c]isoxazole-3a-carboxyl-ate.

Project description:In the title compound, C19H18FNO3S, the five-membered oxazolidine ring adopts an envelope conformation with the methine C atom of the fused bond as the flap. Its mean plane is oriented at a dihedral angle of 50.38?(1)° with respect to the fluoro-phenyl ring. The six-membered thio-pyran ring has a half-chair conformation and its mean plane is almost coplanar with the fused benzene ring, making a dihedral angle of 4.94?(10)°. The two aromatic rings are inclined to one another by 85.96?(11)°, and the mean planes of the oxazolidine and thio-pyran rings are inclined to one another by 57.64?(12)°. In the crystal, mol-ecules are linked by C-H?? inter-actions, forming a three-dimensional structure.

1000-01-01 | S-EPMC4571418 | BioStudies

Methyl (3S,10b'S)-5-chloro-9'-fluoro-1-methyl-2-oxo-5'-phenyl-10b'H-spiro-[indoline-3,1'-pyrazolo-[3,2-a]iso-quinoline]-2'-carboxyl-ate.

Project description:In the title compound, C27H19ClFN3O3, the pyrazole ring has a twist conformation and the six-membered ring to which it is fused has a screw-boat conformation. The mean plane of the pyrazole ring is inclined to the 2-methyl-indoline ring by 85.03?(9) and by 28.17?(8)° to the mean plane of the iso-quinoline ring system. In the crystal, mol-ecules are linked by pairs of C-H?F hydrogen bonds, forming inversion dimers. These dimers are linked via C-H?O hydrogen bonds, forming a two-dimensional network lying parallel to (10-1).

2013-01-01 | S-EPMC3684913 | BioStudies

4-[(9-Ethyl-9H-carbazol-3-yl)methyl-idene-amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:The imino-carbon double bond in the title Schiff base, C(26)H(24)N(4)O, has an E configuration. The 13-membered carbazolyl fused-ring (r.m.s. deviation = 0.056?Å) is nearly coplanar with five-membered pyrazole ring (r.m.s. deviation = 0.036?Å) [dihedral angle between the two systems = 10.4?(1)°]; the phenyl substituent is twisted by 51.1?(1)° with respect to the five-membered ring.

1000-01-01 | S-EPMC3006855 | BioStudies

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