Data from: Unexpected discovery: A new 3,3'-bipyrazolo[3,4-b]pyridine scaffold and its comprehensive analysis

A novel 3,3’-bipyrazolo[3,4-b]pyridine scaffold was obtained as a product of serendipity. This article describes the synthesis and characterization this new compound, 3,3'-dimethyl-1,1'-diphenyl-1H,1'H-[6,6'-bipyrazolo[3,4-b]pyridine]-5-carbaldehyde, using various analytical techniques such as NMR, IR, HRMS and melting point measurements. The compound was synthesized by reacting Acetamidopyrazole 2 with the Vilsmeier-Haack reagent, resulting in a 40% yield of the final product. From a theoretical viewpoint, the conformational barrier of the compound was studied using ab-initio calculation methodology based on density functional theory. The equilibrium structures associated with the barrier were optimized at a reasonable calculation level (B3LYP/6-311+G(2d,p)), and subsequently, the energy profile corresponding to the conformational barrier was constructed (energies were obtained at the CAM-B3LYP/aug-ccpVTZ level of calculation). Once the most probable structures were identified, theoretical IR and NMR spectra for these structures were obtained for comparison with the corresponding experimental spectra.