Abstract
In the solid state structure of the title compound (1) the carbonyl group is coplanar with neither the phenyl group nor pyrazolyl moiety. The electron density delocalization between these three aromatic parts of the molecule is minimal. The molecular conformation about the C–N bond of the O=C–N–N fragment is E due to electrostatic reasons. Density Functional Theory (DFT) and Natural Bond Orbital Theory (NBO) studies of related (pyrazolyl-1-carbonyl)benzenes are presented.
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