5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile

C13H4BrCl2F6N3O2S — CID 54468237

IUPAC5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(CC(F)(F)F)cc2Cl)c(Br)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H4BrCl2F6N3O2S/c14-11-10(28(26,27)13(20,21)22)8(4-23)24-25(11)9-6(15)1-5(2-7(9)16)3-12(17,18)19/h1-2H,3H2
InChIKeyXGLXNEIHQKGYFF-UHFFFAOYSA-N
MW531.06 g/mol
LogP5.21
Rot. Bonds3

About 5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile

5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (PubChem CID 54468237) has the molecular formula C13H4BrCl2F6N3O2S and a molecular weight of 531.06 g/mol. Its IUPAC name is 5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
PubChem CID54468237
Molecular FormulaC13H4BrCl2F6N3O2S
Molecular Weight531.06 g/mol
Exact Mass528.85
IUPAC Name5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(CC(F)(F)F)cc2Cl)c(Br)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H4BrCl2F6N3O2S/c14-11-10(28(26,27)13(20,21)22)8(4-23)24-25(11)9-6(15)1-5(2-7(9)16)3-12(17,18)19/h1-2H,3H2
InChIKeyXGLXNEIHQKGYFF-UHFFFAOYSA-N
XLogP5.21
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (CID 54468237) is 5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(CC(F)(F)F)cc2Cl)c(Br)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
The InChIKey is XGLXNEIHQKGYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4BrCl2F6N3O2S/c14-11-10(28(26,27)13(20,21)22)8(4-23)24-25(11)9-6(15)1-5(2-7(9)16)3-12(17,18)19/h1-2H,3H2.
What are the key properties of 5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?
5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile has a molecular weight of 531.06 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2,6-dichloro-4-(2,2,2-trifluoroethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 54468237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).