Pyrazole and its derivatives are considered a pharmacologically important active scaffold that possesses almost all types of pharmacological activities. 2075-46-9, formula is C3H3N3O2, Name is 4-Nitro-1H-pyrazole. Pyrazole is a weak base, with pKb 11.5 (pKa of the conjugated acid 2.49 at 25 °C).Pyrazole used as a ligand to prepare organometallic compounds. Reference of 2075-46-9.
Zhu, Shuangfei;Yang, Wei;Gan, Qiang;Feng, Changgen research published 《 Comparative Quantum Chemistry Study on the Unimolecular Decomposition Channels of Pyrazole and Imidazole Energetic Materials》, the research content is summarized as follows. The difference in the initial decomposition step of pyrazoles and imidazoles was explored using the M062X method for optimization and G4-MP2 and approximated CCSD(T) methods for energies. Laplacian bond order anal. was used to study the effect of the nitro group on the bond strength and predict the bond dissociation energy (BDE) of the ring. Thermochem. results show that the most possible decay channel of 1H-pyrazole and 3-nitropyrazole is the N2 elimination, while the preferred initial step of 1H-imidazole is the CHN elimination. However, the nitro-nitrite isomerization dominates the decomposition of other nitro derivatives of 1H-pyrazole and 1H-imidazole. As for the formation of HO and HONO, the high energy barrier makes it difficult to take place. Based on the anal. of the lowest energy barrier and the BDE of NO2 loss, it can be concluded that imidazoles are more stable than pyrazoles. This work contributes to revealing the difference in the initial step of energetic isomers and the understanding of the decomposition mechanism of energetic azoles.
2075-46-9, 4-Nitro-1H-pyrazole, also known as 4-Nitropyrazole, is a useful research compound. Its molecular formula is C3H3N3O2 and its molecular weight is 113.08 g/mol. The purity is usually 95%.
4-Nitropyrazole, is a building block for the synthesis of various pharmaceutical compounds, including inhibitors, and therapeutic agents. It can be used for the synthesis of highly selective, brain-penetrant aminopyrazole LRRK2 Inhibitor, as a potentially viable treatment for Parkinson’s disease., Reference of 2075-46-9
Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics