The molecular structure of 1,3-dimethyl-4-phenyl-1H-pyrazole-5-carboxylic acid

Abstract

The synthesis, NMR study and X-ray structure determination of the title compound are reported together with B3LYP/6-311++G** calculations. The chemical shifts have been compared with absolute shieldings calculated using the GIAO approximation. An analysis of the structures of pyrazole carboxylic acids found in the Cambridge Structural Data Base has been carried out. ©ARKAT USA, Inc.