Crystal structure, spectral, DFT, and solid state interaction analyses

Here, the authors report a combined experimental and theoretical study on the molecular structure and vibrational spectral analyses of (E)-4-(3,4-dimethoxybenzylideneamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one (DMBADPP), a pyrazolone-based bioactive molecule. Single-crystal X-ray diffraction data revealed DMBADPP adopts a trans configuration around the central C=N double bond and crystallized in the monoclinic.