The synthesized derivatives of pyranopyrazole (AG.1-14) are presented in this work as anti-breast cancer medications, and their geometries are determined by functionalized density functional theory (DFT) calculations. Fluctuations in global reactive descriptor energy and in electrostatic potential were measured by frontier molecular orbital (FMOs) and molecular electrostatic potenial (MEP) studies. These derivatives may be used as lead compounds in the development of medications that combat breast cancer. To find out which target molecules can connect to the DNA and 3ert protein in blood cells, molecular docking research has also been done. Molecular docking is used to assess their potential to treat cancer, especially breast cancer. Finding the quantum chemical features of the pyranopyrazole (AG.1-14) compound’s derivatives that exhibit a significant function in pharmaceutical sector is the goal of current study.