Title of article
The structure of two pyrazole esters related to Rimonabant
Author/Authors
Alkorta، نويسنده , , Ibon and Goya، نويسنده , , Pilar and Pérez-Fernلndez، نويسنده , , Ruth and Alvarado، نويسنده , , Mario and Elguero، نويسنده , , José and Garcيa-Granda، نويسنده , , Santiago and Menéndez-Taboada، نويسنده , , Laura، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2009
Pages
6
From page
10
To page
15
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⋯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.
Keywords
X-Ray , Pyrazole , NMR , B3LYP , rimonabant , GIAO
Journal title
Journal of Molecular Structure
Serial Year
2009
Journal title
Journal of Molecular Structure
Record number
1966858
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