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Tert-Butyl 4-{[5-(4-chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]carbon-yl}piperazine-1-carboxyl-ate.

ABSTRACT: In the title pyrazole derivative, C(25)H(26)ClFN(4)O(3), both benzene rings are twisted out of the plane through the pyrazole ring, with dihedral angles of 67.62?(10) and 27.63?(10)° for the fluoro- and chloro-substituted rings, respectively. The dihedral angle between the two benzene rings is 64.54?(9)°. The piperazine ring (with a chair conformation) is linked to the pyrazole ring via a carbonyl spacer and is orientated to lie to one side of the pyrazole plane. In addition to an intra-molecular C-H?N contact, there are inter-molecular C-H?O inter-actions, which generate a supra-molecular chain with an undulating topology along the c axis that is sustained by alternating centrosymmetric ten-membered {?HCNCO}(2) and {?HC3O}(2) synthons.

SUBMITTER: Ragavan RV

PROVIDER: S-EPMC2983130 | biostudies-literature | 2010

REPOSITORIES: biostudies-literature

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tert-Butyl 4-{[5-(4-chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]carbon-yl}piperazine-1-carboxyl-ate.

Ragavan R Venkat RV Vijayakumar V V Sarveswari S S Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20100930 Pt 10

In the title pyrazole derivative, C(25)H(26)ClFN(4)O(3), both benzene rings are twisted out of the plane through the pyrazole ring, with dihedral angles of 67.62 (10) and 27.63 (10)° for the fluoro- and chloro-substituted rings, respectively. The dihedral angle between the two benzene rings is 64.54 (9)°. The piperazine ring (with a chair conformation) is linked to the pyrazole ring via a carbonyl spacer and is orientated to lie to one side of the pyrazole plane. In addition to an intra-molecula ...[more]

PMID: 21587650

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