Synthesis, crystal structure, density functional theory and vibration analysis of 5-(4-fluorophenyl)-1H-pyrazol-3-amine

Abstract

A pyrazole ring derivative 5-(4-fluorophenyl)-1H pyrazole-3-amine was synthesized. The title compound was characterized by ¹H NMR, ¹³C NMR, MS, FT-IR, and single crystal X-ray diffraction. The optimized molecular crystal structure was determined by B3LYP/6-311 + G(2d, p) functional method and based on density functional theory (DFT) calculation. Hirshfeld surface analysis illustrates the study of non-covalent interactions in the title compound. The molecular electrostatic potential (MEP) and major molecular orbitals (FMOs) of the title compounds were analyzed by computational method. Finally, infrared vibration analysis was performed on the target compound.

Keywords:

• 5-(4-Fluorophenyl)-1H-pyrazol-3-amine
• crystal structure
• DFT
• synthesis

Compliance with ethical standards

 

Conflict of interest

The authors declare that they have no conflict of interest.

Additional information

Funding

We gratefully acknowledge financial support of this work by the Guizhou Provincial Natural Science Foundation ([2020]1Y393).