chempirical

5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile

C11H5Cl2F3N4CAS 120068-79-3321.08 g/mol

Open in Covalent MOL file
NNH2NClFFFClN
Alkyl halideAryl halideNitrilePrimary amine

Properties

Molecular formula
C11H5Cl2F3N4
Molar mass
321.08 g/mol
Exact mass
319.9843 Da
Melting point
132–141 °C
logP
3.65Crippen estimate
Polar surface area
67.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
120068-79-3
SMILES
N#Cc1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIKey
QPZYPAMYHBOUTC-UHFFFAOYSA-N
InChI
InChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2

Weigh it out

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Names and synonyms

7 names
  • 1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-
  • 5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole
  • 5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyanopyrazole
  • 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-cyano-5-aminopyrazole
  • 5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole
  • Fipronil-detrifluoromethylsulfinyl
  • 5-Amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carbonitrile

Work with 5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Fipronil120068-37-352 % similar 2,6-Dichloro-4-(trifluoromethyl)benzonitrile157021-61-949 % similar 2-Chloro-4-(trifluoromethyl)benzonitrile1813-33-843 % similar 2,6-Dichloro-4-trifluoromethylaniline24279-39-842 % similar 2-Chloro-5-(trifluoromethyl)benzonitrile328-87-040 % similar 3-Chloro-5-(trifluoromethyl)-1,2-benzenediamine132915-80-138 % similar [2,6-Dichloro-4-(trifluoromethyl)phenyl]hydrazine86398-94-938 % similar 3-Chloro-5-(trifluoromethyl)-2-pyridinamine79456-26-138 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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