3,4,5-trinitro-1H-pyrazol-1-amine: a promising explosive alternative with high performance and low sensitivity

Abstract A promising high-energy compound 3,4,5-trinitro-1H-pyrazol-1-amine (ATNP) with good performances, was synthesized by a mild method. The FT-IR, NMR spectroscopy, MS, elemental analysis, X-ray single crystal diffraction, differential scanning calorimetry (DSC), and thermogravimetric-differential (TG-DTG) analysis techniques were employed to characterize the structure and thermal stability of ATNP. Hirshfeld surfaces and non-covalent interactions were used to examine the intermolecular interactions of ATNP. The results indicate that hydrogen bonds and π-π stacking interactions are responsible for the high density and excellent properties. Additionally, the non-isothermal kinetic parameters and thermodynamic parameters were calculated by utilizing the Kissinger's and Ozawa-Doyle's methods. The enthalpiy of formation for ATNP was calculated, and their sensitivities to mechanical impact and friction were tested according to BAM method. The energetic properties of ATNP were determined using EXPLO5 program. ATNP exhibits high density (1.836 g•cm−3), good thermal stability (Td: 233°C), impressive detonation performance (VD = 9271 m•s−1, P = 38.5 GPa), as well as low sensitivities (IS = 30 J, FS = 120 N). ATNP is a potential candidate for application in the field of insensitive high-energy materials.