1-(4-Isopropyl-phen-yl)-5-(4-methoxy-phen-yl)pyrazolidin-3-one

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and reactivity.
• Pyrazolidinone derivatives are known for their diverse biological activities, making their structural characterization important.

Purpose of the Study:

• To elucidate the detailed molecular and crystal structure of the title compound, C(19)H(22)N(2)O(2).
• To investigate the conformational preferences and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the molecular structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided insights into molecular geometry.
• Identification and analysis of intra- and intermolecular hydrogen bonding interactions.

Main Results:

• The pyrazolidinone ring adopts an envelope conformation, with a significant displacement of a carbon atom.
• A near-orthogonal orientation was observed between the 4-isopropyl-phenyl and 4-methoxy-phenyl rings (dihedral angle of 88.94°).
• Intramolecular C-H⋯N hydrogen bonds form planar five-membered rings, and intermolecular N-H⋯O hydrogen bonds lead to centrosymmetric dimer formation in the crystal.

Conclusions:

• The study provides a precise description of the solid-state structure of C(19)H(22)N(2)O(2).
• The observed conformation and hydrogen bonding patterns are key features influencing the packing and properties of the molecule in the crystal.