Crystal structure, Hirshfeld surface analysis, energy frameworks, and DFT calculations of 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

被引：0
作者：
Tian, Qing [1 ]
Yang, Rong-Rong [1 ]
Wu, Xue-Mei [1 ]
Min, Li-Jing [2 ]
Sun, Guo-Xiang [1 ]
机构：
[1] Yancheng Inst Technol, Sch Chem & Chem Engn, Dept Pharmaceut Engn, Yancheng 224051, Jiangsu, Peoples R China
[2] Huzhou Univ, Coll Life Sci, Key Lab Vector Biol & Pathogen Control Zhejiang Pr, Huzhou 31300, Peoples R China
来源：
INDIAN JOURNAL OF HETEROCYCLIC CHEMISTRY | 2025年 / 35卷 / 01期
关键词：
Pyrazole-4-carboxylic acid; X-ray; DFT calculation; Hirshfeld surface analysis; HERBICIDAL ACTIVITY; PYRAZOLE; DERIVATIVES; ANALOGS; DESIGN;
D O I：
10.59467/IJHC.2025.35.69
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
An organic carboxylic acid (1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid) was synthesized. The structure was confirmed by X-ray single crystal diffraction. The title compound exhibited inter-molecular hydrogen bonds of the type C-H...O, O-H...N and C-H...F. Hirshfeld surface analysis showed that the major intermolecular interaction is mainly due to H...H contacts. Furthermore, energy frameworks, and DFT calculations indicated that pyrazole ring and trifluoromethyl group are important for the bioactivity.
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页码：69 / 75
页数：8
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