Synthesis, crystal structure, Hirshfeld surface, DFT and docking studies of 4-[(5‑hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)(phenyl)methyl]-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

•Bispyrazoline molecular structure has been reported through single-crystal XRD.•Non-covalent contacts have been studied by Hirshfeld surface and NCI-RDG analysis.•Bispyrazoline exhibits superior NLO property compared to standard urea.•Molecular docking study is examined with nCoV-SARS-2 main protease. In the present work, 4-[(5‑hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)(phenyl)methyl]-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (BPZ) was synthesized by one pot multicomponent reaction of ethylacetoacetate, phenylhydrazine and benzaldehyde in the presence of Ce-MCM-48 catalyst. The title compound was characterized by FT-IR, 1H NMR, and 13C NMR spectral studies and single crystal XRD technique. The intermolecular contacts of the title compound were studied by Hirshfeld surface (dnorm surfaces and 2D fingerprint plots) analysis whereas an intra-molecular hydrogen bonding interaction was examined through NCI-RDG plot. The geometry of the molecular structure was optimized by using the density functional theory (DFT) at B3LYP/6–311 g(d,p) level. Molecular electrostatic potential (MEP), natural bond orbital (NBO) analysis, nonlinear optical properties (NLO) and global chemical reactivity parameters (GCRP) were described through computational method. Further, the molecular docking study was done for title compound with COVID-19 caused protein structure (6LU7, nCoV-SARS-2 Mpro). The study revealed that the significant conventional hydrogen bonding and other interactions were observed between the active amino acid residue of SARS-nCoV-2 Mpro and BPZ ligand. [Display omitted]