Insights from Ab initio quantum chemical calculations into the preferred tautomeric forms and binding affinities to CDK2 of substituted pyrazolopyridines was written by Duca, Jose S.;Madison, Vincent S.. And the article was included in Biopolymers in 2005.Formula: C6H5N3O The following contents are mentioned in the article:
Ab initio calculations were employed to compute pKa values and tautomer properties of a series of substituted pyrazolopyridines. The results show that the neutral 1H tautomer predominates, but upon protonation this proton migrates to give the preferred charged [2H,7H] tautomer. The basicity of the pyrazolopyridines is correlated with the electron donating capability of the 4-substituent. Ab initio free energy calculations were also used to identify determinants of binding affinity for some recently published pyrazolopyridine inhibitors of CDK2. Hydrogen-bonding affinity may be one important component of binding strength. This study involved multiple reactions and reactants, such as 1H-Pyrazolo[3,4-b]pyridin-4-ol (cas: 49834-67-5Formula: C6H5N3O).
1H-Pyrazolo[3,4-b]pyridin-4-ol (cas: 49834-67-5) belongs to pyrazole derivatives. Pyrazoles, a five-membered heterocycle containing two adjacent nitrogen atoms, are the core structures found in a number of molecules that possess a wide range of pharmaceutical and agricultural activities. Protonation of pyrazole in strong acid leads to pyrazolium cations, which undergo electrophilic substitution preferentially at C3 rather than C4. The pyrazole anion is not reactive toward nucleophiles but is mostly reactive to electrophiles.Formula: C6H5N3O
Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics