Product Details of 3310-35-8On May 31, 2001, Chmutova, G. A.; Kurbangalieva, A. R.; Vedernikov, A. N. published an article in Russian Journal of General Chemistry (Translation of Zhurnal Obshchei Khimii). The article was 《Quantum-chemical studies of the structure and reactivity of pyrazol-5-ones and their thio and seleno analogs: V. Effect of electron correlation on tautomerism and acidity of 1-methylheteropyrazolones》. The article mentions the following:
The relative stability of tautomeric forms of 1-methyl-substituted heteropyrazolones (O, S, Se) and their gas-phase acidity were estimated by DFT calculations with various basis sets and methods of geometry optimization. The electron correlation effects make an appreciable contribution to the Gibbs free energies of their tautomers and anions, especially those containing the heavy atoms. The qual. pattern of tautomerism in pyrazolones is essentially similar to that obtained by semiempirical and nonempirical RHF calculations: the most stable is the CH form. For hetero analogs, consideration of electron correlations effects increases the relative stability of SH (SeH) forms. The series of relative acidity of the compounds depending on the heteroatom is preserved (Se ≥ S >> O). The experimental part of the paper was very detailed, including the reaction process of 2-Methyl-1H-pyrazol-3(2H)-one(cas: 3310-35-8Product Details of 3310-35-8)
2-Methyl-1H-pyrazol-3(2H)-one(cas: 3310-35-8) belongs to pyrazoles. Pyrazoles and their related multiring analogs are common elements of a wide variety of bioactive compounds. These ring structures are rare in nature. A consequence of this is that they have previously been thought to be poor moieties to include in potential new drugs. Product Details of 3310-35-8
Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics