Assessment of computational tools for predicting supramolecular synthons was written by Sandhu, Bhupinder;McLean, Ann;Sinha, Abhijeet S.;Desper, John;Aakeroy, Christer B.. And the article was included in Chemistry (Basel, Switzerland) in 2021.Quality Control of 3-(1H-Pyrazol-3-yl)pyridine This article mentions the following:
The ability to predict the most likely supramol. synthons in a crystalline solid is a valuable starting point for subsequently predicting the full crystal structure of a mol. with multiple competing mol. recognition sites. Energy and informatics-based prediction models based on mol. electrostatic potentials (MEPs), hydrogen-bond energies (HBE), hydrogen-bond propensity (HBP), and hydrogen-bond coordination (HBC) were applied to the crystal structures of twelve pyrazole-based mols. HBE, the most successful method, correctly predicted 100% of the exptl. observed primary intermol.-interactions, followed by HBP (87.5%), and HBC = MEPs (62.5%). A further HBC anal. suggested a risk of synthon crossover and synthon polymorphism in mols. with multiple binding sites. These easy-to-use models (based on just 2-D chem. structure) can offer a valuable risk assessment of potential formulation challenges. In the experiment, the researchers used many compounds, for example, 3-(1H-Pyrazol-3-yl)pyridine (cas: 45887-08-9Quality Control of 3-(1H-Pyrazol-3-yl)pyridine).
3-(1H-Pyrazol-3-yl)pyridine (cas: 45887-08-9) belongs to pyrazole derivatives. An alternative way to synthesize multisubstituted pyrazoles is the Csingle bondH arylation of simple pyrazoles. The pyrazole ring is resistant to oxidation and reduction but the groups, such as alkyl and formyl attached to the ring, are oxidized to respective acids. Only electrolytic oxidation, ozonolysis, and a strong base cause ring opening.Quality Control of 3-(1H-Pyrazol-3-yl)pyridine
Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics