1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide

1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide bmse011699 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C13H14FN3O

Natural Isotopic Abundance Mass: 247.26816319999983

Mono-Isotopic Molecular Masses:

  • C12N14: 247.112090303
  • C13N14: 260.1557031970002
  • C12N15: 250.10319498200002
  • C13N15: 263.1468078760003

InChI string: InChI=1S/C13H14FN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-3-5-12(14)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,15,18)

wwPDB CCD: JH1

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)