R. M. Claramunt, M. García, C. López
Jan 1, 2005
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Journal
Magnetic Resonance in Chemistry
Abstract
The X‐ray crystal structure of 1H‐pyrazole‐3‐(N‐tert‐butyl)‐carboxamide was determined. In the solid state, the 13C and 15N CP/MAS NMR spectra correspond to this tautomer. In solution, both tautomers are present in a ratio that depends on the temperature (at 293 K, 90% 3‐substituted/10% 5‐substituted). Some unusual 1H, 1H couplings involving the NH proton were observed. DFT (GIAO) calculations were carried out. Copyright © 2004 John Wiley & Sons, Ltd.