Synthesis, Density Functional Theory, Insecticidal Activity, and Molecular Docking of Some <i>N</i>-Heterocycles Derived from 2-((1,3-Diphenyl-1<i>H</i>-Pyrazol-4-yl)Methylene)Malonyl Diisothiocyanate

The extensive pharmacological applications of the pyrazole-based compounds stimulated us to synthesize highly functionalized, pyrazolylmalonyl diisothiocyanate derivative (2) via treating 2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)malonyl dichloride (1) with ammonium thiocyanate in acetonitrile at room temperature. 2 was subsequently conducted a double molar ratio different nitrogen nucleophiles like 4-acetylaniline, 2-aminobenzoic acid, 6-aminothiouracil, 2-aminothiadiazole derivative, hydrazine, phenylhydrazine, thiophene-2-carbohydrazide, 2-hydroxybenzohydrazide, 2-cyanoacetohydrazide, thiourea, thiosemicarbazide, 2-aminoaniline, and thiocarbohydrazide, aiming construct some valuable heterocyclic systems. synthesized were screened for their insecticidal activity against healthy late third instar larvae P. interpunctella Nilaparvata lugens results showed that pyrimidinethione, thiadiazolotriazine, tetrazinethione derivatives exhibited highest potency are supported by DFT stimulation molecular docking.