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.

3-(4-氯苯基)-5-(4-乙氧基苯基)-4,5-二氢吡唑-1-腈的合成、表征（¹ H NMR、¹³ C NMR、FT-IR、元素分析）和 DFT 研究( 6 ) 在这里报道。使用 DFT 和 B3LYP/6-31++G(d,p) 获得基态化合物6的优化几何结构。化合物6的实验和理论振动频率进行了比较。理论上估计了量子化学参数。此外，还进行了活性谱预测 (PASS) 分析。根据PASS结果，化合物对鼻病毒B14、糖尿病神经病变治疗（PPAR-γ蛋白）、恐惧症治疗（NSS Homolog蛋白）、抗运动障碍（腺苷A2A蛋白）和小核糖核酸病毒（肠道病毒71）蛋白的分子对接研究得到实施。