Comprehensive Analysis of Pyrazoline Analogs: Exploring Their Antioxidant Potential as Biofuel Additives

Global dependence on fossil fuels raises environmental and energy concerns, encouraging the search for renewable sources, such as biodiesel. However, their limited oxidative stability compromises their commercial viability. This study investigates two pyrazoline analogues (CNF and CNO) as potential antioxidant additives for biodiesel using a combined molecular modeling and machine learning approach. Supramolecular analysis revealed that C–H···O and C–H···π interactions influence molecular stability. Chemical reactivity descriptors indicated that the methoxy group (−OCH3) in CNO enhances the electron-withdrawing effect, making it more susceptible to oxidation. Kinetic evaluation predicted that both compounds have intermediate oxidation rates when exposed to hydroxyl radicals, with a performance comparable to widely used commercial antioxidants. These results suggest that pyrazoline analogues are promising candidates to mitigate the oxidative degradation of biodiesel, contributing to the greater efficiency and sustainability of biofuels.