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

C13H5Cl2F6N3S — CID 118070164

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(C(F)F)c1SCF
InChIInChI=1S/C13H5Cl2F6N3S/c14-6-1-5(13(19,20)21)2-7(15)9(6)24-10(12(17)18)11(25-4-16)8(3-22)23-24/h1-2,12H,4H2
InChIKeyXIYFKQBLCJUFPJ-UHFFFAOYSA-N
MW420.17 g/mol
LogP6.03
Rot. Bonds4

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile (PubChem CID 118070164) has the molecular formula C13H5Cl2F6N3S and a molecular weight of 420.17 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile
PubChem CID118070164
Molecular FormulaC13H5Cl2F6N3S
Molecular Weight420.17 g/mol
Exact Mass418.95
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(C(F)F)c1SCF
InChIInChI=1S/C13H5Cl2F6N3S/c14-6-1-5(13(19,20)21)2-7(15)9(6)24-10(12(17)18)11(25-4-16)8(3-22)23-24/h1-2,12H,4H2
InChIKeyXIYFKQBLCJUFPJ-UHFFFAOYSA-N
XLogP6.03
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.17
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile (CID 118070164) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(C(F)F)c1SCF.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile?
The InChIKey is XIYFKQBLCJUFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F6N3S/c14-6-1-5(13(19,20)21)2-7(15)9(6)24-10(12(17)18)11(25-4-16)8(3-22)23-24/h1-2,12H,4H2.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile has a molecular weight of 420.17 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 118070164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).