Name: 1H-Pyrazole-5-carbaldehyde. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 1H-Pyrazole-5-carbaldehyde, is researched, Molecular C4H4N2O, CAS is 948552-36-1, about Theoretical studies on tautomerism and IR spectra of pyrazole derivatives. Author is Jaronczyk, Malgorzata; Dobrowolski, Jan Cz.; Mazurek, Aleksander P..
Stability of two pyrazole tautomers monosubstituted at C5 position by various substituents was investigated at the MP2/6-311++G level. For each substituent studied, the energy difference between the two tautomers, expressed in terms of ΔE and ΔG, was calculated The F and OH substituents, the strongest electron donating groups, stabilize significantly the N2-H tautomer, whereas the CFO, COOH, and BH2, the strongest electron withdrawing groups, favor definitely the N1-H tautomer. As for monosubstituted imidazoles, only the most strongly acting substituents affect significantly the highest occupied π and σ orbitals. The other substituents introduce no noteworthy changes to the electronic structure. The calculated IR spectra form a basis for differentiation the two tautomers in their mixture
Different reactions of this compound(1H-Pyrazole-5-carbaldehyde)Name: 1H-Pyrazole-5-carbaldehyde require different conditions, so the reaction conditions are very important.