The structure of two pyrazole esters related to Rimonabant

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-1 H-pyrazole-3-carboxylate, forms strange crystals but its only peculiarity involves Cl⋯Cl...

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Bibliographic Details
Published in:Journal of molecular structure 2009-11, Vol.937 (1), p.10-15
Main Authors: Alkorta, Ibon, Goya, Pilar, Pérez-Fernández, Ruth, Alvarado, Mario, Elguero, José, García-Granda, Santiago, Menéndez-Taboada, Laura
Format: Article
Language:English
Subjects:
B3LYP
Computation
Crystallography
Crystals
Esters
GIAO
Mathematical models
Molecular structure
NMR
Pyrazole
Rimonabant
X-ray
X-rays
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Summary: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-1 H-pyrazole-3-carboxylate, forms strange crystals but its only peculiarity involves Cl⋯Cl and Cl⋯π interactions, that were modeled theoretically at the M05-2x/6-31+G(d,p) level. 13C NMR results were rationalized through GIAO calculations at the B3LYP/6-311+G(d,p) computational level.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2009.08.018