Crystal structure and molecular docking studies of new pyrazole-4-carboxamides

[摘要] Two pyrazol-4-carboxamides, 3-(difluoromethyl)-N-(mesitylcarbamoyl)-1-methyl-1 H -pyrazole-4-carboxa-mide ( 7a ) and 3-(difluoromethyl)-N-((3,5-dimethylphenyl) carbamoyl)-1-methyl-1 H -pyrazole-4-carboxamide ( 7b ) were synthesized and their structures were confirmed by the aid of 1 H NMR and HRMS analyses. The structure of the pyrazole-4-carboxamide, 7a was also determined by X-ray diffraction. The preliminary activity results demonstrate that these two compounds exhibit good inhibitory activity against Botrytis cinerea . Further docking results indicated that the key active group is difluoromethyl pyrazole moiety.

[学科分类] 内科医学

[关键词] pyrazole;urea;synthesis;crystal structure;docking