BMRB

Biological Magnetic Resonance Data Bank


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

3-cyano-N-(5-methyl-1H-pyrazol-3-yl)benzamide

3-cyano-N-(5-methyl-1H-pyrazol-3-yl)benzamide bmse011805 - Data

3-cyano-N-(5-methyl-1H-pyrazol-3-yl)benzamide synonyms

Wikipedia:

Graphical representations:

3-cyano-N-(5-methyl-1H-pyrazol-3-yl)benzamide

View large 3D structure

Molecular Formula: C12H10N4O

Natural Isotopic Abundance Mass: 226.23399999999995

Mono-Isotopic Molecular Masses:

  • C12N14: 226.08546096
  • C13N14: 238.12571901600006
  • C12N15: 230.07360053200003
  • C13N15: 242.11385858800008

InChI string: InChI=1S/C12H10N4O/c1-8-5-11(16-15-8)14-12(17)10-4-2-3-9(6-10)7-13/h2-6H,1H3,(H2,14,15,16,17)

EU-OPENSCREEN: EOS102505

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, https://www.nature.com/articles/sdata201773)