Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Ethyl 1H-pyrazole-4-carboxylate

NMR Quality Control Of Fragment Libraries For Screening synonyms


Graphical representations:


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Molecular Formula: C6H8N2O2

Natural Isotopic Abundance Mass: 140.1399199999999

Mono-Isotopic Molecular Masses:

  • C12N14: 140.058577506
  • C13N14: 146.07870653400002
  • C12N15: 142.05264729200002
  • C13N15: 148.07277632000003

InChI string: InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8)

IUPAC: Ethyl 1H-pyrazole-4-carboxylate


Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,