Dimethyl 1-cyano-methyl-1H-pyrazole-3,5-dicarboxyl-ate

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Pyrazole derivatives are important in medicinal chemistry.
• Understanding molecular geometry and crystal packing is crucial for material science.

Purpose of the Study:

• To synthesize and characterize a new molecule derived from 1H-pyrazole-3,5-dicarboxylic acid.
• To investigate the molecular planarity and crystal structure of the synthesized compound.

Main Methods:

• Chemical synthesis using 1H-pyrazole-3,5-dicarboxylic acid and 2-bromoacetonitrile.
• X-ray crystallography to determine the molecular and crystal structure.

Main Results:

• The synthesized molecule (C(9)H(9)N(3)O(4)) shows an approximately planar structure.
• Inter-planar angles indicate minimal deviation from planarity for the pyrazole ring, carboxylate, and cyanomethyl units.
• Crystal packing is stabilized by inversion dimers via C-H ⋯O bonds and aromatic π-π stacking.

Conclusions:

• The study successfully synthesized a novel pyrazole derivative.
• The compound exhibits a near-planar conformation with specific stabilization mechanisms in the crystal lattice.