The structure of two pyrazole esters related to Rimonabant

descriptionPublicationkeyboard_double_arrow_right Article 01 Nov 2009 English Publisher:Elsevier BVJournal:Journal of Molecular Structure, volume 937, pages 10-15 (issn: 0022-2860,

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Authors: Alkorta, Ibon; Goya, Pilar; Pérez-Fernández, Ruth; Alvarado, Mario; Elguero, José; García-Granda, Santiago; Menéndez-Taboada, Laura;

doi: 10.1016/j.molstruc.2009.08.018

handle: 10261/43851

The structure of two pyrazole esters related to Rimonabant

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Abstract

Two 1,5-diarylpyrazoles related to the antiobesity agent Rimonabant have been synthesized and their structure determined by X-ray crystallography. Compound 2, 1-(2,4-dichlorophenyl)-5-(4-chlorophenyl)- 4-methyl-1H-pyrazole-3-carboxylate, forms strange crystals but its only peculiarity involves Cl Cl and Cl p interactions, that were modeled theoretically at the M05-2x/6-31+G(d,p) level. 13C NMRresults were rationalized through GIAO calculations at the B3LYP/6-311+G(d,p) computational level.

This work was carried out with financial support from the Ministerio de Educación y Ciencia (Project No. CTQ2007-62113 and 61901/BQU) and Comunidad Autónoma de Madrid (Project MADRISOLAR, ref. S-0505/PPQ/0225). Mario Alvarado acknowledges a Grant from RETICS RD06/001/0014 (Instituto de Salud Carlos III). S.G.-G. gratefully acknowledges the financial support from MEC, projects MAT2006-01997 and Consolider Ingenio-2010, ‘Factoría Española de Cristalización

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Keywords

X-ray, NMR, Pyrazole, Rimonabant, GIAO, B3LYP

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