High-Pressure Study of Hydrogen-Bonded Energetic Material 3,5-Dimethyl-4-Nitropyrazole

Abstract This article focused on 3,5-dimethyl-4-nitropyrazole (C 5 H 7 N 3 O 2 ) as the subject of research for hydrogen-bonded energetic materials. It examined the characteristics and properties of this organic crystal under high pressure using a diamond anvil cell (DAC) and Raman spectroscopy. High-pressure Raman spectroscopy studies indicate that 3,5-dimethyl-4-nitropyrazole does not undergo a phase transition at pressures up to 9.9 GPa, confirming the structural stability of this compound. Analyzing the Hirshfeld surface energy, fingerprint plots, and intermolecular interactions reveals that this stability is attributed to its unique screw structure.