title: Design, Synthesis, DFT Study and Antifungal Activity of Pyrazolecarboxamide Derivatives.
abstract: 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).
authors.affiliation: Department of Environmental Engineering, China Jiliang University, Hangzhou 310018, China. mujinxiajl@sina.com.
authors.forename: Jin-Xia
authors.initials: JX
authors.lastname: Mu
authors.affiliation: College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China. shiyanxia@caas.cn.
authors.forename: Yan-Xia
authors.initials: YX
authors.lastname: Shi
authors.affiliation: Institute of Vegetables and Flowers, Chinese Academy of Agricultural Sciences, Beijing 100014, China. yangmingyanzjut@163.com.
authors.forename: Ming-Yan
authors.initials: MY
authors.lastname: Yang
authors.affiliation: Institute of Vegetables and Flowers, Chinese Academy of Agricultural Sciences, Beijing 100014, China. sunzhaohuizjut@163.com.
authors.forename: Zhao-Hui
authors.initials: ZH
authors.lastname: Sun
authors.affiliation: Institute of Vegetables and Flowers, Chinese Academy of Agricultural Sciences, Beijing 100014, China. xhliu@zjut.edu.cn.
authors.forename: Xing-Hai
authors.initials: XH
authors.lastname: Liu
authors.affiliation: College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China. libaoju@caas.cn.
authors.forename: Bao-Ju
authors.initials: BJ
authors.lastname: Li
authors.affiliation: College of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou 310015, China. nabosun@gmail.com.
authors.forename: Na-Bo
authors.initials: NB
authors.lastname: Sun
mesh_terms: D000090:Acetoacetates / Q000737:chemistry*; D000577:Amides / Q000138:chemical synthesis* / Q000494:pharmacology; D000935:Antifungal Agents / Q000138:chemical synthesis* / Q000494:pharmacology; D020171:Botrytis / Q000187:drug effects / Q000254:growth & development; D015195:Drug Design; D008826:Microbial Sensitivity Tests; D015394:Molecular Structure; D010659:Phenylhydrazines / Q000737:chemistry*; D055750:Phytophthora infestans / Q000187:drug effects / Q000254:growth & development; D011720:Pyrazoles / Q000138:chemical synthesis* / Q000494:pharmacology; D011775:Pythium / Q000187:drug effects / Q000254:growth & development; D011789:Quantum Theory; D012232:Rhizoctonia / Q000187:drug effects / Q000254:growth & development; D013329:Structure-Activity Relationship
chemical_list: D000090:Acetoacetates; D000577:Amides; D000935:Antifungal Agents; D010659:Phenylhydrazines; D011720:Pyrazoles; C030299:phenylhydrazine; C024840:ethyl acetoacetate
keywords: DFT; SAR; antifungal activity; pyrazole; synthesis