Single crystal structure, thermal stability and theoretical studies of ethyl 4-(4-(dimethylamino)phenyl)-3,6-dimethyl-1-phenyl-1 H-pyrazolo[3,4-b ]pyridine-5-carboxylate

Ethyl 4-(4-(dimethylamino)phenyl)-3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate ( 5 ) was synthesized according to our previously reported procedure in a 92% yield and crystallized by a slow evaporation technique. This report describes the in-depth structural analysis thereof. The structural characterization and purity of the title compound were determined by UV-vis, FT-IR, H-1 NMR, and C-13 NMR spectroscopy, high-resolution mass spectrometry (HRMS), thermogravimetric analysis (TG/DTG), and its 3D-structure was confirmed by single-crystal X-ray diffraction. The synthesized title molecule crystallized in the triclinic space group P-1, Z = 2. In the crystal packing, the cohesion among the different molecules is assured by one C-H center dot center dot center dot O hydrogen bond interaction. Hirshfeld surface analysis indicated that H center dot center dot center dot H bond interactions are the primary contributors to the intermolecular stabilization in the crystal. (c) 2022 Elsevier B.V. All rights reserved.

Automated summary

Ethyl 4-(4-(dimethylamino)phenyl)-3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (5) was synthesized and its structural properties were analyzed in-depth. The structure and purity of the compound were determined by various spectroscopic and analytical techniques. The crystal structure analysis revealed the presence of hydrogen bonds and H center dot center dot center dot H interactions as the main contributors to the intermolecular stabilization.