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

ABSTRACT: 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.

SUBMITTER: Aslam S

PROVIDER: S-EPMC3379518 | BioStudies | 2012-01-01T00:00:00Z

REPOSITORIES: biostudies

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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

2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo[4,3-c][1,2]benzothia-zin-2-yl)-N'-(2-thienylmethyl-idene)acetohydrazide.

Project description:In the title mol-ecule, C(18)H(17)N(5)O(3)S(2), the heterocyclic thia-zine ring adopts a twist boat conformation, with the S and N atoms displaced by 0.480?(7) and 0.205?(8)?Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The pyrazole and benzene rings are tilted at an angle of 10.9?(2)° with respect to one another. The crystal structure is stabilized by inter-molecular N-H?O and C-H?N hydrogen bonds, resulting in dimers forming nine-membered rings of graph-set motif R(2) (2)(9). In addition, inter-molecular C-H?O inter-actions result in chains of mol-ecules along the c axis, further consolidating the crystal packing.

1000-01-01 | S-EPMC2979531 | BioStudies

7-Chloro-5-(2-ethoxy-phen-yl)-1-methyl-3-propyl-2,6-dihydro-1H-pyrazolo[4,3-d]pyrimidine.

Project description:In the title compound, C(17)H(21)ClN(4)O, the benzene ring is oriented at dihedral angles of 1.59?(3) and 1.27?(3)° with respect to the pyrimidine and pyrazole rings, while the dihedral angle between the pyrimidine and pyrazole rings is 0.83?(3)°. An intra-molecular N-H?O hydrogen bond results in the formation of a planar (r.m.s. deviation 0.004?Å) six-membered ring.

1000-01-01 | S-EPMC2970445 | BioStudies

2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)-1-(4-meth-oxy-phen-yl)ethanone.

Project description:In the title mol-ecule, C(20)H(19)N(3)O(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.492?(6) and 0.199?(6)?Å, respectively, on opposite sides from the mean plane formed by the remaining ring atoms. The ethanone group lies at an angle of 9.4?(2)° with respect to the benzene ring, which lies almost perpendicular to the pyrazole ring, with a dihedral between the two planes of 78.07?(9)°. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds.

1000-01-01 | S-EPMC3275213 | BioStudies

Ethyl 2-(3,4-dimethyl-5,5-dioxo-1H,4H-benzo[e]pyrazolo-[4,3-c][1,2]thia-zin-1-yl)acetate.

Project description:In the title mol-ecule, C(15)H(17)N(3)O(4)S, the heterocyclic thia-zine ring adopts a twist-boat conformation, which differs from that in related compounds, with adjacent S and C atoms displaced by 0.981?(4) and 0.413?(5)?Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean plane of the benzene ring makes a dihedral angle of 23.43?(14)° with the mean plane of the pyrazole ring. In the crystal, mol-ecules are connected by weak C-H?O hydrogen bonds to form a three-dimensional network. The H atoms of the methyl group attached to the pyrazole ring were refined over six sites with equal occupancies.

2012-01-01 | S-EPMC3470368 | BioStudies

1-(3,5-Diethyl-1H-pyrazol-1-yl)-3-phenyl-isoquinoline.

Project description:In the title mol-ecule, C(22)H(21)N(3), the isoquinoline ring is almost planar [maximum deviation = 0.046?(1)?Å] and makes dihedral angles of 52.01?(4) and 14.61?(4)° with the pyrazole and phenyl rings, respectively. The phenyl ring and the pyrazole ring are twisted by 44.20?(6)° with respect to each other. The terminal C atoms of both of the ethyl groups attached to the pyrazole ring are disordered over two sites with occupancy ratios of 0.164?(7):0.836?(7) and 0.447?(16):0.553?(16). A weak intra-molecular C-H?N contact may influence the mol-ecular conformation. The crystal structure is stabilized by C-H?? contacts involving the phenyl and pyrazole rings, and by ?-? stacking inter-actions involving the pyridine and benzene rings [centroid-centroid distance = 3.5972?(10)?Å].

2010-01-01 | S-EPMC3007459 | BioStudies

5-(4-Chloro-phen-yl)-1-methyl-3-phenyl-3,6,8,9-tetra-hydro-pyrazolo-[3,4-b]thio-pyrano[4,3-d]pyridine.

Project description:The title compound, C(22)H(18)ClN(3)S, was synthesized by the reaction of 4-chloro-benzaldehyde, tetra-hydro-thio-pyran-4-one and 3-methyl-1-phenyl-1H-pyrazol-5-amine in acetic acid without a catalyst. The pyridine and pyrazole rings are almost coplanar, the dihedral angle between their mean planes being 2.50?(1)°. The thio-pyran ring exhibits an envelope conformation. The crystal packing is stabilized by inter-molecular C-H?Cl hydrogen bonds and by C-H?? and ?-? inter-actions [centroid-centroid distances of 3.825?(2)?Å between pyridine rings and 3.557?(2)?Å between pyrazole and pyridine rings.

1000-01-01 | S-EPMC3200927 | BioStudies

2-{5-[2-(4-Nitro-phen-oxy)phen-yl]-1-phenyl-1H-pyrazol-3-yl}phenol.

Project description:In the title compound, C(27)H(19)N(3)O(4), the phenol and pyrazole rings are almost coplanar [dihedral angle = 0.95?(12)°] due to an intra-molecular O-H?N hydrogen bond, whereas the phenyl ring is tilted by 40.81?(7)° with respect to the plane of the pyrazole ring. The aromatic ring with a nitro-phen-oxy substituent makes a dihedral angle of 54.10?(7)° with the pyrazole ring.

1000-01-01 | S-EPMC2984047 | BioStudies

3,6-Dimethyl-1-phenyl-4-(2-thien-yl)-8-(2-thienylmethyl-ene)-5,6,7,8-tetra-hydro-1H-pyrazolo[3,4-b][1,6]naphthyridine.

Project description:In the mol-ecule of the title compound, C(26)H(22)N(4)S(2), the pyrazole ring is oriented at a dihedral angle of 0.85?(3)° with respect to the adjacent naphthyridine ring, while the other ring of naphthyridine adopts an envelope conformation. The dihedral angle between phenyl and pyrazole rings is 87.65?(3)°. In the crystal structure, weak inter-molecular C-H?N inter-actions link the mol-ecules into chains. The ?-? contacts between the naphthyridine rings and the naphthyridine and thio-phene rings [centroid-centroid distances = 3.766?(3) and 3.878?(3)?Å] may further stabilize the structure. A weak C-H?? inter-action is also present.

2009-01-01 | S-EPMC2977787 | BioStudies

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-di-hydro-1H-pyrazol-4-yl)-2-(4-nitro-phen-yl)acetamide.

Project description:In the title compound, C19H18N4O4, the nitro-phenyl and phenyl rings are twisted by 67.0?(6) and 37.4?(4)°, respectively, with respect to the pyrazole ring plane [maximum deviation = 0.0042?(16)?Å]. The dihedral angle between the mean planes of the phenyl rings is 59.3?(3)°. The amide group, with a C-N-C-C torsion angle of 177.54?(13)°, is twisted away from the plane of the pyrazole ring in an anti-periplanar conformation. In the crystal, N-H?O hydrogen bonds involving the carbonyl group on the pyrazole ring and the amide group, together with weak C-H?O inter-actions forming R 2 (2)(10) graph-set motifs, link the mol-ecules into chains along [100]. Additional weak C-H?O inter-actions involving the nitro-phenyl rings further link the mol-ecules along [001], also forming R 2 (2)(10) graph-set motifs, thereby generating (010) layers.

1000-01-01 | S-EPMC4051092 | BioStudies

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