The in vitro antifungal, antibacterial, and antioxidant activities of a substituted pyrazole derivative (FHM) have been evaluated in the current work. The addition of 4-methylpiperidin-4-ol, which increases the molecule’s lipid solubility and speeds up absorption by increasing its rate of absorption, gives the molecule strong in vitro antifungal and antibacterial properties. Additionally, it is clear from the findings of structure-activity relationship (SAR) investigations. Additionally, the ab-intio technique was used to theoretically evaluate the photophysical characteristics of produced substances. Using the DFT-B3LYP-6-31G(d) basis set, the ground state optimization and HOMO-LUMO energy levels are computed. Global chemical reactivity and descriptive characteristics are evaluated using theoretically estimated HOMO-LUMO values, and the results demonstrate that the synthesized molecule possesses a high electrophilicity and electronegative index. Overall findings indicate that substituting a 4-methylpiperidin-4-ol substituted pyrazole derivative shows good photophysical and in vitro biological applications.