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
  • [31] Synthesis, characterization, crystal structure, Hirshfeld surface analysis, antioxidant properties and DFT calculations of a novel pyrazole derivative: Ethyl 1-(2,4-dimethylphenyl)-3-methy1-5-phenyl-1H-pyrazole-4-carboxylate
    Naveen, S.
    Kumara, Karthik
    Kumar, A. Dileep
    Kumar, K. Ajay
    Zarrouk, Abdelkader
    Warad, Ismail
    Lokanath, N. K.
    JOURNAL OF MOLECULAR STRUCTURE, 2021, 1226
  • [32] Synthesis, spectroscopic (IR and NMR), HOMO-LUMO, NLO, molecular docking and ADME study of (E)-2-(2-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene) hydrazineyl)-4-(4-nitrophenyl)thiazole
    Deshmukh, Hemant S.
    Adole, Vishnu A.
    Kumar, Abhishek
    Misra, Neeraj
    Pawar, Snehal D.
    Tambe, Santosh R.
    Jagdale, Bapu S.
    JOURNAL OF MOLECULAR STRUCTURE, 2024, 1305
  • [33] Synthesis, Characterization, Spectroscopic, DFT and Molecular Docking Studies of 3-(3,4-Dihydroxyphenyl)-1-Phenyl-3-(Phenylamino)Propan-1-One
    Rajamani, P.
    Vijayakumar, V.
    Nagaraaj, P.
    Sundaraganesan, N.
    POLYCYCLIC AROMATIC COMPOUNDS, 2022, 42 (05) : 2500 - 2520
  • [34] Molecular spectroscopic investigation, quantum chemical, molecular docking and biological evaluation of 2-(4-Chlorophenyl)-1-[3-(4-chlorophenyl)-5-[4-(propan-2-yl) phenyl-3, 5-dihydro-1H-pyrazole-yl] ethanone
    Sivakumar, C.
    Balachandran, V.
    Narayana, B.
    Salian, Vinutha V.
    Revathi, B.
    Shanmugapriya, N.
    Vanasundari, K.
    JOURNAL OF MOLECULAR STRUCTURE, 2021, 1224
  • [35] Synthesis, X-ray, spectroscopy, molecular docking and DFT calculations of (E)-N′-(2,4-dichlorobenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide
    Karrouchi, Khalid
    Brandan, Silvia A.
    Hassan, Mubashir
    Bougrin, Khalid
    Radi, Smaail
    Ferbinteanu, Marilena
    Garcia, Yann
    Ansar, M'hammed
    JOURNAL OF MOLECULAR STRUCTURE, 2021, 1228
  • [36] Synthesis and characterization of ethyl-6-methyl-2-oxo-4-(3-(2,4,5-trifluorobenzamido)phenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate. A DFT approach
    Adaikalaraj, C.
    Bhakiaraj, D.
    Asha, Radhakrishnan Nandini
    Sandosh, Thiruthuvadevaraj Antony
    Manivarman, S.
    Paularokiadoss, Francisxavier
    VIETNAM JOURNAL OF CHEMISTRY, 2022, 60 (04) : 472 - 489
  • [37] Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, DFT calculation and molecular modeling studies of 1-(4-Nitro-phenyl)-3,5-di-thiophen-2-yl-1H-pyrazole
    Kumar, Shamantha
    Chandra
    Rajesh, B. M.
    Doreswamy, B. H.
    Sunilkumar, Y. C.
    Nair, Ajil N.
    Bajpai, Mohit
    MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 2022, 740 (01) : 35 - 53
  • [38] Synthesis, X-ray structure, vibrational spectroscopy, DFT, biological evaluation and molecular docking studies of (E)-N'-(4-(dimethylamino)benzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide
    Karrouchi, Khalid
    Brandan, Silvia A.
    Sert, Yusuf
    El-marzouqi, Hakima
    Radi, Smaail
    Ferbinteanu, Marilena
    Faouzi, My El Abbes
    Garcia, Yann
    Ansar, M'hammed
    JOURNAL OF MOLECULAR STRUCTURE, 2020, 1219
  • [39] Molecular structure, FT-IR, vibrational assignments, HOMO-LUMO, MEP, NBO analysis and molecular docking study of ethyl-6-(4-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
    Mary, Y. Sheena
    Panicker, C. Yohannan
    Sapnakumari, M.
    Narayana, B.
    Sarojini, B. K.
    Al-Saadi, Abdulaziz A.
    Van Alsenoy, Christian
    War, Javeed Ahmad
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 138 : 73 - 84
  • [40] (2E)-1-(5-Chlorothiophen-2-yl)-3-{4-[(E)-2-phenylethenyl]phenyl} prop-2-en-1-one: Synthesis, XRD, FT-IR, Raman and DFT studies
    Parlak, Cemal
    Ramasami, Ponnadurai
    Kumar, Chandraju Sadolalu Chidan
    Tursun, Mahir
    Quah, Ching Kheng
    Rhyman, Lydia
    Bilge, Metin
    Fun, Hoong-Kun
    Chandraju, Siddegowda
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 149 : 385 - 395
12345