Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[5-(4-methylbenzyl)-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl]acetic acid

Abstract

In the title compound, the phenyl and pyridazine rings are inclined to each other by 10.55 (12)°, whereas the 4-methyl­benzyl ring is nearly orthogonal to the pyridazine ring with a dihedral angle of 72.97 (10)°.

Synthesis, Spectroscopic Characterization, Antibacterial Activity, and Computational Studies of Novel Pyridazinone Derivatives

“…Then, compounds ( 3 – 7 ) were condensed with ethyl bromoacetate in refluxing ethanol in the presence of sodium methoxide as base to afforded esters ( 8 – 12 ) in 71–92% yields [ 32 ]. Finally, the esters ( 8 – 12 ) were converted to the corresponding acids ( 13 – 17 ) by treating it with sodium hydroxide in dry ethanol, followed by in situ acidification with diluted hydrochloric acid [ 33 , 34 ]. The target pyridazin-3(2 H )-one derivatives ( 3 – 17 ) ( Table 1 ) were obtained and the molecular structure were confirmed by FT-IR, 1 H NMR, 13 C NMR, and ESI-MS (FT-IR, NMR and ESI-MS spectra are given in the SI).…”

Synthesis, spectroscopy, crystal structure, TGA/DTA study, DFT and molecular docking investigations of (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one

“…These techniques have become very reliable in predicting the properties of molecules with great precision [26] , [27] , [28] , [29] , [30] . In a continuation of our efforts to obtain new pyridazin-3( 2H )-one compounds [ 21 , [31] , [32] , [33] ], we were inspired to design and synthesize ( E )−4-(4-methylbenzyl)−6-styrylpyridazin-3( 2H )-one ( MBSP ). The chemical structure attributed to the title molecule was characterized using FT-IR, UV–vis, 1 H NMR, 13 C NMR, ESI-MS, and the ( E )-configuration was confirmed by single-crystal X-ray diffraction.…”