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Molecules 2016, 21(1), 68;

Design, Synthesis, DFT Study and Antifungal Activity of Pyrazolecarboxamide Derivatives

Department of Environmental Engineering, China Jiliang University, Hangzhou 310018, China
College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China
Institute of Vegetables and Flowers, Chinese Academy of Agricultural Sciences, Beijing 100014, China
College of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou 310015, China
These authors contributed equally to this work.
Authors to whom correspondence should be addressed.
Academic Editors: Shufeng Zhou and Wei-Zhu Zhong
Received: 19 November 2015 / Revised: 30 December 2015 / Accepted: 5 January 2016 / Published: 8 January 2016
(This article belongs to the Special Issue Drug Design and Discovery: Principles and Applications)
Full-Text   |   PDF [1365 KB, uploaded 8 January 2016]   |  


A series of novel pyrazole amide derivatives were designed and synthesized by multi-step reactions from phenylhydrazine and ethyl 3-oxobutanoate as starting materials, and their structures were characterized by NMR, MS and elemental analysis. The antifungal activity of the title compounds was determined. The results indicated that some of title compounds exhibited moderate antifungal activity. Furthermore, DFT calculations were used to study the structure-activity relationships (SAR). View Full-Text
Keywords: pyrazole; DFT; synthesis; antifungal activity; SAR pyrazole; DFT; synthesis; antifungal activity; SAR

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Mu, J.-X.; Shi, Y.-X.; Yang, M.-Y.; Sun, Z.-H.; Liu, X.-H.; Li, B.-J.; Sun, N.-B. Design, Synthesis, DFT Study and Antifungal Activity of Pyrazolecarboxamide Derivatives. Molecules 2016, 21, 68.

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