Synthesis, spectroscopic (FT-IR and NMR), DFT and molecular docking studies of ethyl 1-(3-nitrophenyl)-5-phenyl-3-((4-(trifluoromethyl)phenyl)carbamoyl)-1H-pyrazole-4-carboxylate

被引：11

作者：

Bayrakdar, Alpaslan ^{[1
]}

Mert, Samet ^{[2
]}

Kasimogullari, Rahmi ^{[3
]}

Bangaru, Sathya ^{[4
,5
]}

Manivannan, Prasath ^{[4
]}

机构：

[1] Igdir Univ, Vocat Sch Higher Educ Healthcare Serv, TR-76100 Igdir, Turkey

[2] Kutahya Dumlupinar Univ, Altintas Vocat Sch, TR-43800 Kutahya, Turkey

[3] Kutahya Dumlupinar Univ, Fac Arts & Sci, TR-43100 Kutahya, Turkey

[4] Periyar Univ PG Extens Ctr, Dept Phys, Dharmapuri 636701, Tamil Nadu, India

[5] SSN Coll Engn, SSN Res Ctr, Chennai 603110, Tamil Nadu, India

来源：

RESEARCH ON CHEMICAL INTERMEDIATES | 2022年 / 48卷 / 05期

基金：

英国科研创新办公室;

关键词：

Pyrazole; MEP; Molecular docking; DFT; NBO; PYRAZOLE DERIVATIVES; HOMO-LUMO; RAMAN; SCAFFOLD; ACIDS; UV;

D O I：

10.1007/s11164-022-04681-1

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Trifluoromethyl group containing pyrazole-3-carboxamide derivative is synthesized and the structure of the molecule (E3N5PC) has been verified by using FT-IR, H-1 NMR, C-13 NMR spectroscopic methods and elemental analysis. In order to determine the theoretical characterization, spectroscopic and electronic properties of the title compound, DFT calculations employing B3LYP method with 6-311 + + G(d, p) basis set has been carried out by utilizing Gaussian 09w package program. In addition, VEDA 4xx software has been used to determine the vibrational frequencies of the title molecule with potential energy distribution percentage. Chemical selectivity and reactivity of the drug molecule, which helps to improve the stability of the molecule, are analyzed via NBO calculations. Molecular docking is to find the best fit orientation of the title molecule with the cannabinoid receptor1.

引用

页码：2087 / 2109

页数：23

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