In this study, a novel energetic compound 3-nitro-1-(2H-tetrazol-5-yl)-1H-pyrazole-4-carboxylic acid (1) and a series of corresponding energetic salts (2–4) were designed and synthesized. Their chemical structures were determined through NMR spectra, elemental analysis, FT-IR, and single crystal X-ray diffraction. All of these energetic compounds displayed low sensitivity to impact (IS ​> ​40 ​J) and friction (FS ​> ​240 ​N) and acceptable detonation properties. Compound 1–3 showed high thermal stability, with decomposition temperatures higher than 300 ​°C. In addition, the structure–property relationship of these compounds was elucidated by crystal stacking analyses combined with energetic performance parameters. In this way, a new approach for the development of novel energetic materials can be provided given the high performance of these energetic compounds.

在这项研究中，一种新型的高能化合物的3-硝基-1-（2- ħ -四唑-5-基）-1- ħ吡唑-4-羧酸（1）和一系列相应的高能盐（的2 - 4）为设计和合成。它们的化学结构通过NMR光谱，元素分析，FT-IR和单晶X射线衍射确定。所有这些高能化合物对冲击（IS> 40 J）和摩擦（FS> 240 N）的敏感性都很低，并且具有可接受的爆炸特性。化合物1 - 3具有较高的热稳定性，分解温度高于300°C。另外，通过晶体堆积分析结合高能性能参数阐明了这些化合物的结构-性质关系。这样，鉴于这些高能化合物的高性能，可以提供一种开发新型高能材料的新方法。