Highlights
In this study, the synthesis of (E)−4-(4-methylbenzyl)−6-styrylpyridazin-3(2H)-one
(MBSP)
is presented.
MBSP is subsequently characterized by several spectroscopies and the DFT-B3LYP study.
The docking and ADME study are performed to investigate whether
MBSP
is a therapeutic for COVID-19.
The title pyridazinone derivative, C19H14Cl2N2O, an important pharmacophore with a wide variety of biological applications is not planar, the chlorophenyl and pyridazinone rings being almost perpendicular, subtending a dihedral angle of 85.73 (11)°. The phenyl ring of the styryl group is coplanar with the pyridazinone ring [1.47 (12)°]. In the crystal, N—H...O hydrogen bonds form inversion dimers with an R
2
2(8) ring motif and C—H...Cl hydrogen bonds also occur. The roles of the intermolecular interactions in the crystal packing were clarified using Hirshfeld surface analysis, and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (37.9%), C...H/H...C (18.7%), Cl...H/ H...Cl (16.4%) and Cl...C/C...Cl (6.7%) contacts.
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