《Quantum-chemical study of the structure and reactivity of pyrazol-5-ones and their thio and seleno analogs. III. Semiempirical calculations of the structure and acid-base properties of 1-methyl-4H-pyrazol-5-one, -thione, and -selenone》 was written by Chmutova, G. A.; Kurbangalieva, A. R.; Kuznetsova, L. S.; Movchan, A. I.. Formula: C4H6N2O And the article was included in Russian Journal of General Chemistry (Translation of Zhurnal Obshchei Khimii) on August 31 ,1997. The article conveys some information:
Tautomerism and acid-base properties of 1-methyl-4H-pyrazol-5-one and its thio and seleno analogs were studied by the semiempirical quantum-chem. methods MNDO, AM1, and PM3. The CH form prevails in pyrazolone, whereas the EH forms (E = S, Se) prevail in hetero analogs. The calculations predict an increase in the gas-phase acidity in the series O < S < Se. The gas-phase basicity of these compounds does not change in such a regular manner. After reading the article, we found that the author used 2-Methyl-1H-pyrazol-3(2H)-one(cas: 3310-35-8Formula: C4H6N2O)
2-Methyl-1H-pyrazol-3(2H)-one(cas: 3310-35-8) belongs to pyrazoles. Pyrazole derivatives have been reported to exhibit a wide range of applications in medicinal chemistry and pharmacology. A large number of drugs incorporating pyrazole structure have been utilized as partial agonists for nicotinic acid receptors, antidepressants, antimicrobial agents, antiviral agents, and antifungal agents solely or along with the combination of other structural motifs.Formula: C4H6N2O
Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics