Biological Magnetic Resonance Data Bank

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


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Molecular Formula: C11H13N3O

Natural Isotopic Abundance Mass: 203.2404200000

Mono-Isotopic Molecular Masses:

  • C12N14: 203.105862055
  • C13N14: 214.142765271
  • C12N15: 206.096966735
  • C13N15: 217.1338699504

InChI string: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3

IUPAC: 4-amino-1,5-dimethyl-2-phenyl-pyrazol-3-one

PubChem Compound (CID): 2151
CAS Registry number: 83-07-8
NSC: 60242
Beilstein Handbook Reference: 5-25-14-00096
EINECS: 201-452-3
CCRIS: 2906

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,