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：0
作者：
Alpaslan Bayrakdar
Samet Mert
Rahmi Kasımoğulları
Sathya Bangaru
Prasath Manivannan
机构：
[1] Igdir University,Vocational School of Higher Education for Healthcare Services
[2] Kütahya Dumlupınar University,Altintas Vocational School
[3] Kütahya Dumlupınar University,Faculty of Arts and Sciences
[4] Periyar University PG Extension Centre,Department of Physics
[5] SSN College of Engineering,SSN Research Centre
来源：
Research on Chemical Intermediates | 2022年 / 48卷
关键词：
Pyrazole; MEP; Molecular docking; DFT; NBO;
D O I：
暂无
中图分类号：
学科分类号：
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, 1H NMR, 13C 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
收藏
页码：2087 / 2109
页数：22
相关论文
共 50 条
  • [41] Crystal structure of ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate, C7H7F3N2O2
    Jacimovic, Zeljko K.
    Novakovic, Sladjana B.
    Bogdanovic, Goran A.
    Kosovic, Milica
    Libowitzky, Eugen
    Giester, Gerald
    ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES, 2020, 235 (05): : 1189 - 1190
  • [42] A mixed experimental and DFT study on ethyl 4-[3-(4-dimethylamino-phenyl)-acryloyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
    Singh, R. N.
    Rawat, Poonam
    Sahu, Sangeeta
    JOURNAL OF MOLECULAR STRUCTURE, 2014, 1065 : 99 - 107
  • [43] Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods
    Radder, Shivaraj B.
    Melavanki, Raveendra
    Hiremath, Sudhir M.
    Kusanur, Raviraj
    Khemalapure, Seema S.
    Jeyaseelan, S. Christopher
    HELIYON, 2021, 7 (11)
  • [44] Combined Experimental and Theoretical Spectroscopic Properties (FT-IR, FT-Ra, Uv-Vis, and NMR), DFT Studies, Biological Activity, Molecular Docking, and Toxicity Investigations of 3-methoxy-1-piperazinylbenzene
    Kucuk, Ceyhun
    Yurdakul, Senay
    Erdem, Belgin
    LETTERS IN ORGANIC CHEMISTRY, 2023, 20 (05) : 457 - 480
  • [45] Synthesis, molecular structure, spectroscopic investigations and computational studies of (E)-1-(4-(4-(diethylamino)-2-hydroxybenzylideneamino)phenyl)ethanone
    Kanaani, Ayoub
    Ajloo, Davood
    Ghasemian, Hasan
    Kiyani, Hamzeh
    Vakili, Mohamad
    Mosallanezhad, Asiyeh
    STRUCTURAL CHEMISTRY, 2015, 26 (04) : 1095 - 1113
  • [46] Synthesis, Spectroscopic Characterization (FT-IR, NMR, UV), NPA, NBO, NLO, Thermochemical Analysis and Molecular Docking Studies of 2-((4-hydroxyphenyl)(piperidin-1-yl)methyl)phenol
    Ulas, Yeliz
    JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY, 2021, 20 (03): : 323 - 335
  • [47] Synthesis, molecular structure, spectroscopic investigations and computational studies of (E)-1-(4-(4-(diethylamino)-2-hydroxybenzylideneamino)phenyl)ethanone
    Ayoub Kanaani
    Davood Ajloo
    Hasan Ghasemian
    Hamzeh Kiyani
    Mohamad Vakili
    Asiyeh Mosallanezhad
    Structural Chemistry, 2015, 26 : 1095 - 1113
  • [48] Crystal structure of 1-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)-3,5-diphenyl-1H-pyrazole and molecular docking studies of 1-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)-3,5-diphenyl-1H-pyrazole and 5-methyl-1-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)-3-phenyl-1H-pyrazole towards tyrosine kinases
    Abu-Safieh, Kayed
    El-Barghouthi, Musa, I
    Khanfar, Monther A.
    Salameh, Bader A.
    Al-Aqrabawi, Islam S.
    Al Hourani, Baker Jawabrah
    Ali, Basem F.
    JOURNAL OF MOLECULAR STRUCTURE, 2021, 1237
  • [49] Spectroscopic (FT-IR, Raman, NMR and UV-vis.) and quantum chemical investigations of (E)-3-[4-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one
    Abbas, Asghar
    Gokce, Haul
    Bahceli, Semiha
    Naseer, Muhammad Moazzam
    JOURNAL OF MOLECULAR STRUCTURE, 2014, 1075 : 352 - 364
  • [50] Antimicrobial activities of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone: Experimental, DFT studies, and molecular docking investigation
    Eno, Ededet A.
    Mbonu, Justina I.
    Louis, Hitler
    Patrick-Inezi, Faith S.
    Gber, Terkumbur E.
    Unimuke, Tomsmith O.
    Okon, Emmanuel E. D.
    Benjamin, Innocent
    Offiong, Offiong E.
    JOURNAL OF THE INDIAN CHEMICAL SOCIETY, 2022, 99 (07)
12345