5-Ethyl-4-methyl-1H-pyrazol-3(2H)-one

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Understanding the intermolecular interactions and crystal packing of organic compounds is crucial for predicting their physical and chemical properties.
• Pyrazole derivatives are known for their diverse biological activities and applications in materials science.

Purpose of the Study:

• To elucidate the crystal structure of the title compound C(6)H(10)N(2)O.
• To analyze the intermolecular interactions, including hydrogen bonding and C-H···π interactions, that govern the crystal packing.
• To characterize the self-assembly behavior of the molecules in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional atomic arrangement of the compound.
• Crystallographic analysis was performed to identify and quantify hydrogen bonds and other non-covalent interactions.
• Analysis of the crystal structure provided insights into the molecular conformation and packing motifs.

Main Results:

• The 2,3-dihydro-1H-pyrazole ring in the title compound is approximately planar.
• Intermolecular N-H⋯O hydrogen bonds link molecules into dimers with R(2)(2)(8) ring motifs.
• These dimers further assemble into two-dimensional arrays parallel to the bc plane, stabilized by additional N-H⋯O hydrogen bonds.
• C-H⋯π interactions contribute to the overall stabilization of the crystal structure.

Conclusions:

• The crystal structure of C(6)H(10)N(2)O is characterized by a combination of hydrogen bonding and C-H⋯π interactions.
• The observed hydrogen bonding patterns lead to the formation of dimers and extended two-dimensional networks.
• These findings provide a fundamental understanding of the solid-state behavior and intermolecular forces governing this pyrazole derivative.