RT journal article
T1 Unexpected discovery: “A new 3,3′-bipyrazolo[3,4-b]pyridine scaffold and its comprehensive analysis”
A1 Polo-Cuadrado, E.
A1 Ferrer, K.
A1 Sánchez Márquez, Jesús
A1 Charris-Molina, A.
A1 Rodríguez-Núñez, Y.A.
A1 Espinoza-Catalán, L.
A1 Gutiérrez, M.
A2 Química Física
K1 Ab initio calculation
K1 Acetamidopyrazoles
K1 Pyrazolo[3,4-b]pyridine
K1 Vilsmeier-haack reaction
AB In this study, a novel 3,3′-bipyrazolo [3,4-b]pyridine-type structure was synthesized from 5-acetylamino-3-methyl-1-phenylpyrazole using the Vilsmeier-Haack reaction as a key step. The spectroscopic properties and structural elucidation of the compound were determined with the use of FT-IR, HRMS, 1H NMR, and 13C NMR. Likewise, the theoretical analysis of the IR and NMR spectra allowed peaks to be assigned and a solid correlation was demonstrated between the experimental and theoretical results. Finally, ab initio calculations based on the density functional theory method at the B3LYP/6-311G (d,p) level of theory were used to determine the conformational energy barrier, facilitating the identification of the most probable conformers of the synthesized compound. Overall, our findings contribute to the understanding of bipyrazolo [3,4-b]pyridine derivatives.
PB Elsevier Ltd
SN 2405-8440
YR 2024
FD 2024
LK http://hdl.handle.net/10498/33713
UL http://hdl.handle.net/10498/33713
LA eng
NO Fondo Nacional de Desarrollo Científico y Tecnológico (Chile)
DS Repositorio Institucional de la Universidad de Cádiz
RD 10-nov-2026