Twenty-four nitropyzarole compounds and their derivatives were investigated by density functional theory. Their optimized geometries and electronic structures were calculated at the B3LYP/6-311G(d,p) level. Optimized geometries of these compounds show that they have no imaginary frequencies,and they are stable on the potential energy surface. The heat capacity and enthalpy of some typical compounds at different temperatures were obtained by statistic thermodynamics,and isodesmic reactions were designed for calculating standard enthalpies of formation for the derivatives of nitropyzarole. The average molar volume and theoretical density were estimated using the Monte-Carlo method based on 0.001 e·bohr^-3 densigy space. Furthermore,the detonation velocity and pressure of the derivatives were estimated by the Kamlet-Jacbos equation. Results show that the ring of pyrazole has some aromaticity and the detonation velocities of these compounds are between 6.42 and 9.00 km·s^-1. Detonation performances of these compounds show that they are very good candidates for energetic materials.