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[Display omitted] • A high-crystal-density 1-trinitromethyl-3,4,5-trinitropyrazole was synthesized for the first time. • The target compound has high oxygen balance (+18.1 %), excellent thermal stability (160 ℃), and high specific impulse (I sp : 243 s), which is a potential energetic oxidiser. • One kind of N -alkylation reagents (diazoacetone) was used in the research field of energetic materials. 3,4,5-Trinitropyrazole was successfully functionalized with the trinitromethyl group to give 1-trinitromethyl-3,4,5-trinitropyrazole (3), which was structurally characterized by IR, NMR, elemental analysis, and single-crystal X-ray diffraction. Compound 3 exhibits a super-high density (2.006 g cm−3 at 170 K, 1.964 g cm−3 at 296 K), excellent oxygen balance (+18.1 %), and good thermal stability (160 ℃). With X-ray data and quantum computing, the intermolecular interactions of 3 was carefully studied to investigate its structure–property relationship. The high density, excellent oxygen balance, good thermal stability, along with its green feature (chloride free) make compound 3 a potential replacement for ammonium perchlorate (AP) and ammonium dinitramide (ADN) in solid propellants. [ABSTRACT FROM AUTHOR]