In the present time, there is enormous need for environmentally friendly and effective corrosion inhibitor for the acidizing process. During acidization 15% hydrochloric acid is used, which causes corrosion of N80 steel.The present study aims at the synthesis of environmentally benign corrosion inhibitor, namely 2-amino-4-(5-hydroxy-3-methyl-1H-pyrazole-4-yl)-4H-chromene-3-carbonitrile (PCP), and corrosion inhibition evaluation for N80 steel in 15% HCl. The inhibition potential of PCP was examined by electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), density functional theory (DFT), and molecular dynamics simulation (MSD). The surface morphology of N80 steel samples was characterized by atomic force microscopy (AFM), contact angle measurement, UV-vis spectroscopy, and scanning electron microscopy (SEM).The EIS measurements disclosed that PCP inhibits corrosion via kinetic controlled process. PDP results confirmed that PCP is a mixed type inhibitor and reduces the corrosion process effectively at 400 mg/L concentration with 98.4% efficiency. The adsorption of PCP followed Langmuir isotherm. Surface analysis by SEM, AFM, contact angle measurement, and UV-vis spectroscopy supports PCP adsorption over the N80 steel surface. The DFT study explores the adsorption and reactive regions of the PCP molecules. The MSD reveals that the diffusion co-efficient of the corrosive species in inhibited solution is less as compared to uninhibited.