© 2022 Elsevier B.V.Synthesis, characterization (1H NMR, 13C NMR, FT-IR, elemental analysis), and DFT studies of the 3-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,5-dihydropyrazole-1-carbonitrile (6) were reported here. The optimized geometry of compound 6 in the ground state was obtained using DFT with the B3LYP/6-31++G(d,p). The experimental and theoretical vibrational frequencies of compound 6 were compared. The quantum chemical parameters were estimated theoretically. Moreover, the Prediction of Activity Spectra (PASS) analysis was performed. According to the PASS results, the molecular docking studies of the compound for rhinovirus B14, diabetic neuropathy treatment (PPAR-gamma protein), phobic disorders treatment (NSS Homolog protein), antidyskinetic (adenosine A2A protein), and picornavirus (enterovirus 71) protein were implemented.