Synthesis, crystal structure, vibrational spectral and density functional studies of 4-(2,5-dioxo-2H-pyrrol-1(5H)-yl)antipyrine

► The title compound was synthesized in one step by an amine-anhydride reaction. ► The molecule form effective dihedral angles each other among three π-electron conjugated moieties. ► The vibrational spectra have been precisely ascribed to molecular structure. ► The theoretical first-order hyperpolarizabilities is twice magnitude of urea. ► A long-range electron transfer structure with energy gap of 3.895 eV is obtained by NBO and FMO analysis.