4-Acetyl-1H-pyrrole-2-carbaldehyde.

Area of Science:

• Organic Chemistry
• Crystallography
• Synthetic Chemistry

Background:

• Pyrazole derivatives are important scaffolds in medicinal chemistry.
• Vilsmeier-Haack and Friedel-Crafts reactions are fundamental organic synthesis methods.

Purpose of the Study:

• To synthesize and characterize a novel compound with the chemical formula C(7)H(7)NO(2).
• To elucidate the crystal structure and intermolecular interactions of the synthesized compound.

Main Methods:

• One-pot synthesis employing Vilsmeier-Haack and Friedel-Crafts reactions.
• Single-crystal X-ray diffraction analysis to determine molecular and crystal structure.
• Analysis of dihedral angles and hydrogen bonding patterns (N-H⋯O, C-H⋯O).

Main Results:

• Successful synthesis of the target compound C(7)H(7)NO(2).
• The pyrazole ring exhibits specific dihedral angles (4.50(9)° and 2.06(8)°) with the aldehyde and acetyl groups.
• Molecules self-assemble into chains along the b-axis through classical N-H⋯O hydrogen bonds and weak C-H⋯O interactions.

Conclusions:

• The study presents a novel synthetic route to a C(7)H(7)NO(2) compound.
• The crystal structure reveals specific conformational preferences and intermolecular forces governing solid-state assembly.
• Understanding these interactions is crucial for designing related molecules with potential applications.