BMRB

Biological Magnetic Resonance Data Bank


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

5-(trifluoromethyl)-1H-pyrazole

5-(trifluoromethyl)-1H-pyrazole bmse011986 - Data

5-(trifluoromethyl)-1H-pyrazole synonyms

Wikipedia:

Graphical representations:

5-(trifluoromethyl)-1H-pyrazole

View large 3D structure

Molecular Formula: C4H3F3N2

Natural Isotopic Abundance Mass: 136.0752296

Mono-Isotopic Molecular Masses:

  • C12N14: 136.024832766
  • C13N14: 140.038252118
  • C12N15: 138.01890255200001
  • C13N15: 142.032321904

InChI string: InChI=1S/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)

EU-OPENSCREEN: EOS102700

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)