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Home> Encyclopedia > Hot Product Listed M   > MCULE-1602135231
956441-15-9 structure

MCULE-1602135231

Iupac Name:3-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CAS No.:956441-15-9
Molecular Weight:455.484
Molecular Formula:C28H20F3N3 (isomer)
Names and Identifiers
Synonyms

(z)-3-[3-(2,3-dihydro-1h-inden-5-yl)-1-phenyl-1h-pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]-2-propenenitrile 3-[3-(2,3-dihydro-1h-inden-5-yl)-1-phenylpyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile AC1MMZEF KS-00003DTP

Inchi
InChI=1S/C28H20F3N3/c29-28(30,31)25-9-5-8-21(16-25)23(17-32)15-24-18-34(26-10-2-1-3-11-26)33-27(24)22-13-12-19-6-4-7-20(19)14-22/h1-3,5,8-16,18H,4,6-7H2
InChkey
DMOIPSSZFIONJE-UHFFFAOYSA-N
Canonical Smiles
C1CC2=C(C1)C=C(C=C2)C3=NN(C=C3C=C(C#N)C4=CC(=CC=C4)C(F)(F)F)C5=CC=CC=C5
Computational chemical data
  • Molecular Weight:455.484g/mol
  • Molecular Formula:C28H20F3N3
  • Compound Is Canonicalized:True
  • Exact Mass:455.161
  • Monoisotopic Mass:455.161
  • Complexity:778
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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