Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Dalton Transactions called Energetic C-trinitromethyl-substituted pyrazoles: synthesis and characterization, Author is Zhang, Yiying; Li, Yanan; Hu, Jianjian; Ge, Zhongxue; Sun, Chenghui; Pang, Siping, which mentions a compound: 948552-36-1, SMILESS is O=CC1=CC=NN1, Molecular C4H4N2O, Quality Control of 1H-Pyrazole-5-carbaldehyde.
A new family of C-trinitromethyl-substituted pyrazoles was designed and obtained in good yields by the reaction of N2O4 with the pyrazolecarbaldehyde oxime followed by further N-nitration and C-nitration. All of the new compounds were fully characterized by IR and NMR spectroscopy, elemental anal. and differential scanning calorimetry (DSC). Compounds 2 and 3 were further confirmed by X-ray crystallog. These pyrazole derivatives have good densities, pos. enthalpies of formation and acceptable sensitivity values. Theor. calculations carried out using Gaussian 03 and EXPLO5 program demonstrate good to excellent detonation velocities and pressures in the range of ADN and HMX. Compound 3 exhibiting a pos. oxygen balance, high specific impulse and moderate thermal stability is a promising high energy d. oxidizer.
This compound(1H-Pyrazole-5-carbaldehyde)Quality Control of 1H-Pyrazole-5-carbaldehyde was discussed at the molecular level, the effects of temperature and reaction time on the properties of the compound were discussed, and the optimum reaction conditions were selected.