1-(4-Methoxy-phen-yl)-3-phenyl-1H-pyrazol-5-amine

Area of Science:

• Organic Chemistry
• Crystallography
• Materials Science

Background:

• Regiospecific synthesis is crucial for developing novel organic compounds.
• Accurate structural determination is essential for understanding chemical properties and reactivity.
• Pyrazole derivatives are important scaffolds in medicinal chemistry and materials science.

Purpose of the Study:

• To report the regiospecific synthesis of the title compound, C(16)H(15)N(3)O.
• To elucidate the precise molecular structure using single-crystal X-ray diffraction.
• To analyze the spatial arrangement of the aromatic rings and identify intermolecular interactions.

Main Methods:

• Regiospecific synthesis of C(16)H(15)N(3)O.
• Single-crystal X-ray diffraction for structural analysis.
• Analysis of bond angles, torsional angles, and hydrogen bonding.

Main Results:

• The synthesis yielded the target compound with high regioselectivity.
• X-ray diffraction confirmed the benzene ring is bonded to the imine carbon atom.
• The phenyl and methoxy-benzene groups exhibit specific rotational angles (29.41(5)° and 37.01(5)°) relative to the pyrazole ring.
• An intermolecular N-H⋯N hydrogen bond forms C(5) chains along the b axis.

Conclusions:

• Single-crystal X-ray diffraction is the definitive method for unambiguous structural determination of this compound.
• The observed molecular conformation and hydrogen bonding influence the compound's solid-state packing and properties.
• The findings provide a foundation for further research into the applications of this pyrazole derivative.