3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde

Area of Science:

• Organic Chemistry
• Crystallography

Background:

• Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and reactivity.
• Pyrazole derivatives are important scaffolds in medicinal chemistry and materials science.

Purpose of the Study:

• To elucidate the detailed molecular geometry and intermolecular interactions of the title compound C(12)H(12)N(2)O.
• To provide crystallographic data for this specific organic molecule.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• Analysis of bond lengths, bond angles, and torsion angles was performed.
• Intermolecular interactions, including C-H···O and C-H···π bonds, were identified.

Main Results:

• The molecule C(12)H(12)N(2)O exhibits a dihedral angle of 68.41° between its five- and six-membered rings.
• The aldehyde group is nearly coplanar with the pyrazole ring (torsion angle of -0.4°).
• Weak C-H···O and C-H···π interactions were found to stabilize the crystal packing.

Conclusions:

• The study provides a precise description of the solid-state structure of C(12)H(12)N(2)O.
• The identified weak interactions are key factors in the molecule's three-dimensional architecture and crystal packing.
• This structural information can inform future research on related compounds.