4-[Bis(1,5-dimethyl-1H-pyrazol-3-yl-methyl)amino]phenol monohydrate

Area of Science:

• Crystallography
• Materials Science
• Organic Chemistry

Background:

• Understanding the solid-state structure of organic compounds is crucial for predicting their properties.
• Pyrazole derivatives are important in medicinal chemistry and materials science.

Purpose of the Study:

• To determine the crystal structure of the title compound, C18H23N5O hydrate.
• To elucidate the molecular arrangement and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to analyze the crystal structure.
• The molecular structure and packing were determined through diffraction data analysis.

Main Results:

• The crystal structure of C18H23N5O hydrate was successfully solved.
• Molecules feature a phenol group attached perpendicularly to a two-pyrazole ring system.
• A unique stacking arrangement along the [101] direction was observed, with alternating phenol group orientations.
• Hydrogen bonding involving water molecules plays a key role in stabilizing the crystal packing.

Conclusions:

• The study provides detailed insights into the solid-state architecture of C18H23N5O hydrate.
• The observed crystal packing and hydrogen bonding network offer a basis for understanding the compound's physical and chemical behavior.