DOI: 10.1016/j.molstruc.2009.08.018

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-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.