Two improved, fast, feasible, scalable, and economic synthetic protocols for the laboratory scale manufacturing of 3,5-dinitro-1-(2,4,6-trinitrophenyl)-1H-pyrazol-4-amine (PicADNP) are described. The previous set of analytical data from an earlier publication could be verified and complemented by additional measurements. The material was fully characterized by multinuclear NMR, spectroscopic methods, elemental analysis, DSC and DTA, as well as X-ray diffraction. The crystal structure was elucidated and Hirshfeld surface analysis, as well as 2D fingerprint plot analysis for the assessment of sensitivities towards external stimuli was applied. The sensitivity towards shock, friction and electrostatic discharge was also determined exper-imentally. The performance of the title compound was calculated by applying the EXPLO5 computer code and the theoretical results were compared with the results of SSRT and booster testing experiments. The title compound combines good energetic properties with improved safety characteristics and could find its way into application as a new booster explosive to replace the state-of-the-art material PETN. The optimizations of the synthetic protocol comprise a greener solvent system, shorter reaction times, higher yields for the pure material and a nontoxic byproduct to make the manufacturing process more attractive and better suitable for a subsequent scale up to the technical and industrial scale.

Literature known energetic oxetane derivatives have a nitrogen content of up to 49.98 %. Through the introduction of azide and tetrazole functionalities attached to an oxetane ring, energetic oxetanes with higher nitrogen contents than previously reported in the literature were obtained. The newly synthesized oxetane derivatives were extensively characterized via 1H NMR, 13C{1H} NMR, 14N NMR, 15N NMR, 1H‐15N HMBC, FT‐IR spectroscopy and/or DTA. Their crystal structures were elucidated using X‐ray diffraction, their sensitivities towards impact, friction and electrostatic discharge were determined and their energetic properties were calculated using the EXPLO5 code.

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