Synthesis, spectral analysis, quantum studies, NLO, and thermodynamic properties of the novel 5-(6-hydroxy-4-methoxy-1-benzofuran-5-ylcarbonyl)-6-amino-3-methyl-1H-pyrazolo[3,4-b] pyridine (HMBPP)

Abstract

Ring opening followed by ring closure reactions of 4-methoxy-5-oxo-5H-furo[3,2-g] chromene-6-carbonitrile with 5-amino-3-methyl-1H-pyrazole gave the novel 5-(6-hydroxy-4-methoxy-1-benzofuran-5-ylcarbonyl)-6-amino-3-methyl-1H-pyrazolo[3,4-b] pyridine.

Azo naringenin‐based copper (II) complex as DNA binder: Synthesis, spectroscopic characterization, and diverse biological potentials

“…In this regard, the quantitative values of various molecular and electronic parameters such as the HOMO-LUMO energy gap (ΔE), the absolute electronegativity (χ), absolute hardness (η), chemical potentials (Pi), absolute softness (ω), global softness (σ), global electrophilicity (S), additional electronic charge, and ΔN max were determined and tabulated in Table 3. The calculations that were made were based on the following relationships 40 :…”

Recyclization of 3‐substituted‐6,8‐dimethylchromones with some heterocyclic enamines: Spectroscopic, quantum calculations (HOMO–LUMO, MEP, NLO), biological evaluation, and ADME investigation

“…29, 327.37, and 339.35, respectively. Next, boiling 6,8-dimethylchromone-3-carbonitrile (1b) [33] with 5-amino-3-methyl-1H-pyrazole (R1) in EtOH/piperidine produced 6-aminopyrazolo [3,4-b]pyridine derivative 6 (Scheme 4). The reaction proceeds through opening of γ-pyrone ring (intermediate B) associated with cycloaddition into the cyano group (intermediate C) with proton migration (Scheme 4) [34]. The suggested molecular formula (C 16 H 16 N 4 O 2 ) was established through mass spectrum which displayed the molecular ion peak at m/z 296 (100).…”