The recovery of U(VI) from sulfate solutions can be successfully accomplished using reagents of the pyrazoloquinazolinone class. In order to extract U(VI), the substance 2-(4-methylphenyl)-8,9-dihydro-8,8-dimethyl-7H-pyrazolo[1,5-a]quinazolin-6-one (MPHPQ) was developed. Utilizing a variety of analytical techniques, including Fourier-transform infrared spectroscopy (FTIR), Nuclear magnetic resonance (NMR), mass spectrometry, and elemental analysis, the extractant (MPHPQ) was identified. A batch technique was used in experiments to identify the variables influencing U(VI) extraction and stripping efficiency The diluent type, pH, U(VI) initial concentration, starting (MPHPQ) concentration, contacting time, (Organic/Aqueous) O/A phase ratio, and temperature are the regulating parameters for uranium extraction. The extraction efficiency attained 92% with optimal extraction conditions of 0.08 M (MPHPQ) in chloroform at a starting pH of 4, a 1/1 O/A ratio, and 15 minutes contacting time at room temperature. The U(VI) extraction process is spontaneous and exothermic, according to thermodynamic properties. According to the McCabe-Thiele plot, uranium extraction is possible in 3 stages at O/A ratio of 1/2. while the stripping efficiency attained 90% at optimum conditions using 1M HNO3 at A/O ratio of 1/1 for 15 min. Utilizing the Gaussian 09 program, molecular modeling studies were performed to investigate the ligand's equilibrium geometry (MPHPQ) and [UO2(MPHPQ)2(H2O)2] complex. Sulfate leach liquor of impure uranium concentrates from G. Gattar pilot plant.NMA.Egypt was used as a case study.