Structures of pyrazole compounds were constructed and their energetic properties were studied theoretically. For 9 pyrazole compounds,their geometry and electronic structures were analyzed by means of natural bond orbital (NBO) theory; their reactivity was analyzed by electrostatic potential distributions,heats of formation and Bader density were also calculated. After that,detonation velocities and ChapmanJouguet pressures of these compounds were given by means of VLW equation. Results show that there is some aromaticity in the ring of pyrazole compounds,also there is some linear relationship between total energy,density and the number of amine groups respectively. Calculated detonation velocities of these compounds are more than 8.0 km·s^-1,which indicate that these compounds are very good potential energetic materials.