Delving into 5-Amino-3-(4-chlorophenyl)-1-isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile ligand: Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV- Vis), reactivity (ELF, LOL and Fukui), NCI, molecular docking and in silico ADMET studies by experimental and DFT methods
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Published:2024-11
Issue:
Volume:1316
Page:138772
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ISSN:0022-2860
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Container-title:Journal of Molecular Structure
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language:en
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Short-container-title:Journal of Molecular Structure
Author:
Premalatha M.,
Anitha K.,
Revathi B.,
Balachandran V.,
Narayana B.,
Jayashree A.ORCID,
Thirughanasambantham N.
Reference57 articles.
1. Review: biologically active pyrazole derivatives;Ansari;New J. Chem.,2017
2. Heterocyclic compounds: pharmacology of pyrazole analogs from rational structural considerations;Costa;Front. Pharmacol.,2021
3. New heterocyclic compound as carbon steel corrosion inhibitor in 1 m h 2 so 4, high efficiency at low concentration: experimental and theoretical studies;Albo Hay Allah;J. Adhes. Sci. Technol.,2023
4. Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations;Al-Otaibi;Chem. Phys. Lett.,2022
5. Pyrazole Compounds : synthesis, molecular structure, chemical reactivity, experimental and theoretical DFT FTIR spectra;Kaddouri;Mater. Today Proc.,2019