New polynitropyrazole explosive molecules were designed with 3, 4, 5-trinitropyrazole (TNP) as "matrix" structural unit using energetic groups including nitro, nitramino, azo and azoxy, as substitute of the acidic hydrogen atom TNP. And the explosion parameters of designed explosives were calculated by Brinkley-Wilson(B-W) rule for explosion decomposition products, Rothsteine′s method for detonation velocity and Kamlet method for C-J pressure. And the calculated results were compared with those of RDX and HMX. It indicates show that the designed explosives are a new class of high energy density compounds (HEDMC) with high density, detonation velocity and detonation pressure which are close to RDX even HMX. The stability of designed explosive molecules are predicted favorable, due to pyrazole ring with aromaticity in the molecules, with aromaticity.