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

Heterocyclic communications

article

Li Qiao¹  Peng-Peng Cai¹  Zhong-Hua Shen¹  Hong-Ke Wu¹  Cheng-Xia Tan¹  Jian-Quan Weng¹  Xing-Hai Liu¹ 

[1] College of Chemical Engineering, Zhejiang University of Technology;Key Laboratory of Green Pesticide and Agricultural Bioengineering, Ministry of Education, Guizhou University

关键词: pyrazole;    urea;    synthesis;    crystal structure;    docking;   

DOI  :  10.1515/hc-2019-0012

学科分类：内科医学

来源: De Gruyter

【 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.

【 授权许可】

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