Synthesis of New Pyrazolo[3,4-]pyrimidine Derivatives: NMR Spectroscopic Characterization, X-Ray, Hirshfeld Surface Analysis, DFT, Molecular Docking, and Antiproliferative Activity Investigations.

Four new pyrazolo[3,4-]pyrimidines (-) were successfully synthesized in good relative yields by reacting 3-methyl-1-phenyl-1H-pyrazolo[3,4-]pyrimidin-4-ol with various alkylating agents (methyl iodide, propargyl bromide, and phenacyl bromide) at room temperature in DMF solvent, employing liquid-solid phase transfer catalysis. The - structures were elucidated using NMR spectroscopy and X-ray diffraction. Intermolecular interactions in - were analyzed via Hirshfeld surface analysis and 2D fingerprint plots.

Synthesis, crystal structure and Hirshfeld surface analysis of 1-[3-(2-oxo-3-phenyl-1,2-di-hydro-quinoxalin-1-yl)prop-yl]-3-phenyl-1,2-di-hydro-quinoxalin-2-one.

In the title compound, CHNO, the di-hydro-quinoxaline units are both essentially planar with the dihedral angle between their mean planes being 64.82 (4)°. The attached phenyl rings differ significantly in their rotational orientations with respect to the di-hydro-quinoxaline planes.

Synthesis, crystal structure and Hirshfeld surface analysis of 2-phenyl-3-(prop-2-yn-1-yl-oxy)quin-oxaline.

In the title compound, CHNO, the quinoxaline moiety shows deviations of 0.0288 (7) to -0.0370 (7) Å from the mean plane (r.

Crystal structure and Hirshfeld surface analysis of ethyl 2-(7-chloro-3-methyl-2-oxo-1,2-di-hydro-quinoxalin-1-yl)acetate.

The quinoxaline moiety in the title mol-ecule, CHClNO, is almost planar (r.m.s.