M. Nikpassand, L. Fekri, Parissa Naddaf Rahro
2019
Citations
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Influential Citations
10
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Journal
Research on Chemical Intermediates
Abstract
A novel, efficient, one-pot, catalyst-free grinding procedure for synthesis of 6-amino-3-methyl-4-aryl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile is reported. The condensation of substituted benzaldehydes, 3-amino-5-methylpyrazole, and malononitrile according to a three-component reaction was investigated using density functional theory (DFT) at B3LYP/6-311G level to explore the reaction mechanism. All the routes were studied, the structure of the intermediates was optimized, and all the respective transition states were found. The results of the calculations show that the proposed mechanism relies on four intermediates.