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3-Oxo-5-(piperidin-1-yl)-2,3-dihydro-1H-pyrazole-4-carbonitrile.

ABSTRACT: In the title compound, C(9)H(12)N(4)O, the piperidine ring adopts a chair conformation and makes a dihedral angle of 42.49 (11)° with the approximately planar pyrazole moiety [maximum deviation = 0.038 (2) Å]. In the crystal, N-H⋯O and N-H⋯N hydrogen bonds and a weak C-H⋯O inter-action link the mol-ecules into sheets lying parallel to (110).

SUBMITTER: Al-Adiwish WM

PROVIDER: S-EPMC3238968 | biostudies-literature |

REPOSITORIES: biostudies-literature

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(E)-2-[4-(Piperidin-1-yl)benzyl-idene]-2,3-dihydro-1H-inden-1-one.

Project description:In the title compound, C(21)H(21)NO, the indene ring system is essentially planar with a maximum deviation of 0.066?(1)?Å and makes dihedral angles of 7.93?(6) and 2.43?(6)°, respectively, with the benzene plane and the mean plane of the piperidine ring. These latter two planes make a dihedral angle of 7.61?(7)°. In the crystal, mol-ecules are linked by C-H?O inter-actions, forming infinite chains along the b axis.

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Diethyl 2-oxo-3-(2-oxo-2,3-dihydro-1H-indol-3-yl-idene)butane-dioate.

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Project description:The title mol-ecule, C(16)H(19)NO(2), consists of an indane moiety, which is connected through an N atom to an acetamide group and a cyclo-pentane ring. The N atom adopts planar triangular geometry. Inter-molecular inter-actions, such as π-π stacking or hydrogen bonding, were not observed.

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3-Oxo-2,3-dihydro-1H-inden-4-yl acetate.

Project description:In the title compound, C(11)H(10)O(3), the 1-indanone unit is essentially planar (r.m.s. deviation = 0.036?Å). In the crystal, mol-ecules are linked by non-classical C-H?O hydrogen bonds, forming a C(6) chain along [010].

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Project description:The crystal structure of the title compound, C(25)H(18)ClN(5)O, was determined in the course of our studies on the synthesis of 1,4-dihydro-pyrano[2,3-c]pyrazole as an inhibitor of the p38 mitogen-activated protein kinase (MAPK). The compound was prepared via a base-catalysed synthesis from 1-benzyl-3-(4-pyrid-yl)-1H-pyrazol-5(4H)-one with p-chloro-aldehyde and malononitrile. The crystal data obtained were used to generate a three-dimensional pharmacophore model for in silico database screening. The phenyl ring is disordered over two positions, with site occupancy factors of 0.55 and 0.45. The dihedral angles between the 1,4-dihydropyrano[2,3-c]pyrazole unit and the chloro-phenyl and pyridine rings are 83.7 (1) and 16.0 (1)°, respectively. The chloro-phenyl and pyridine rings make a dihedral angle of 86.8 (2)°.

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Project description:The seven-membered ring in the title compound, C(19)H(18)N(2)O(3), adopts a boat conformation with the two phenyl-ene C atoms representing the stern and the methyl-ene C atom the prow. The dihedral angle between the best plane through the seven-membered ring (r.m.s deviation = 0.343?Å) and the phenyl substituent is 31.9?(1)°. The dihedral angle between this best plane and the best plane through the eth-oxy-carbonyl-methyl substituent (r.m.s. deviation = 0.058?Å) is 72.2?(1)°.

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2-(2-{[4-Oxo-3-(2-phenyl-eth-yl)-3,4-dihydro-quinazolin-2-yl]sulfan-yl}eth-yl)-2,3-dihydro-1H-isoindole-1,3-dione.

Project description:In the title compound, C(26)H(21)N(3)O(3)S, the quinazolinyl group is essentially planar [r.m.s. deviation for the 10 non-H atoms = 0.057?Å]. The isoindoline-1,3-dione group is linked by an SCH(2)CH(2) chain to the pyrimidinyl C atom that lies between the two N atoms. Also, the phenyl group is linked by a CH(2)CH(2) chain at the N atom adjacent to the carbonyl group. This results in a conformation with these substituents lying to either side of the central quinazolinyl unit, with the former being approximately parallel [dihedral angle = 4.93?(7)°], and the phenyl group being inclined [dihedral angle = 71.61?(9)°] to the central quinazolinyl fused-ring system. In the crystal, mol-ecules are consolidated into a three-dimensional architecture by C-H?O inter-actions, involving all three carbonyl-O atoms, and ?-? inter-actions occurring between the pyrimidinyl and isoindole-benzene rings [inter-centroid distance = 3.5330?(13)?Å].

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N'-(5-Fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl-idene)benzene-sulfono-hydrazide.

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