No abstract

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.

The effect of two pyridin-pyrazol derivatives, N-[(3,5-dimethyl-1H-pyrazol)methyl]pyridine-2-amine (TB5) and 5-bromo-N-[(3,5-dimethyl-1H-pyrazol)methyl]pyridine-2-amine (TB6), newly synthesized, on the corrosion of mild steel in 1.0 M HCl was investigated by weight-loss and various electrochemical techniques. Results obtained reveal that these pyridin-pyrazol derivatives perform excellently as corrosion inhibitors for mild steel in hydrochloric solution. Polarization curves showed that both TB5 and TB6 are mixed-type inhibitors in acidic medium. A kinetic study of steel in uninhibited and inhibited acid for TB6 was also achieved to provide suitable investigations on corrosion inhibition mechanism in 1.0 M HCl solution. The effect of concentration and temperature on the inhibiting efficiency has been examined. The thermodynamic parameters for both dissolution and adsorption processes were calculated and discussed for TB6. The adsorption of inhibitor TB6 on the mild steel surface obeys the Langmuir adsorption isotherm equation.

No abstract