Abstract
A pyridylpyrazole bearing a hydroxyethyl substituent group has been synthesized by condensation of (Z)-4-hydroxy-4-(pyridin-2-yl)but-3-en-2-one with 2-hydroxyethylhydrazine. The compound was well characterized and its structure confirmed by single crystal X-ray diffraction. Density functional calculations have been performed using DFT method with 6-31G* basis set. The HOMO-LUMO energy gap, binding energies and electron deformation densities are calculated at the DFT (BLYP, PW91, PWC) level. The electrophilic f(−) and nucleophilic f(+) Fukui functions and also the electrophilic and nucleophilic Parr functions are well adapted to find the electrophile and nucleophile centers in the molecule. The title compound has been tested for its DPPH radical scavenging activity which is involved in aging processes, anti-inflammatory, anticancer and wound healing activity. Compound is also found with a significant antioxidant activity, probably due to the ability to donate a hydrogen atom to the DPPH radical.
Highlights
Pyrazole rings have been described extensively in the literature as chelating ligands [1,2,3,4,5,6], several reports being reviews [7,8,9]
Driven by the continuous exposure toionizing background ionizing radiation. All this information suggests that pyridylpyrazoles bearing bearing hydroxyl hydroxyl substituents substituents Taken together, all this information suggests that pyridylpyrazoles may be a key moiety in the treatment of diseases related to free-radical damage
The title compound 2-(3-methyl-5-(pyridin-21 -yl)-1H-pyrazol-1-yl) ethanol was subjected to X-ray diffraction analysis
Summary
Pyrazole rings have been described extensively in the literature as chelating ligands [1,2,3,4,5,6], several reports being reviews [7,8,9]. Pyrazoles associated with pyridine groups show higher chelation ability [15,16,17,18] This aptitude is mainly due to the presence of diversified sp hybrid nitrogen donors with the involvement of geometry and the nature of the ligands. Driven by the continuous exposure toionizing background ionizing radiation Taken together, all this information suggests that pyridylpyrazoles bearing bearing hydroxyl hydroxyl substituents substituents Taken together, all this information suggests that pyridylpyrazoles may be a key moiety in the treatment of diseases related to free-radical damage.
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