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

C12H3Cl2F6N3OS — CID 10047838

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1S(=O)C(F)(F)F
InChIInChI=1S/C12H3Cl2F6N3OS/c13-6-1-5(11(15,16)17)2-7(14)10(6)23-4-9(8(3-21)22-23)25(24)12(18,19)20/h1-2,4H
InChIKeyICIUJMVQQUERPV-UHFFFAOYSA-N
MW422.14 g/mol
LogP4.70
Rot. Bonds2

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (PubChem CID 10047838) has the molecular formula C12H3Cl2F6N3OS and a molecular weight of 422.14 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
PubChem CID10047838
Molecular FormulaC12H3Cl2F6N3OS
Molecular Weight422.14 g/mol
Exact Mass420.93
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1S(=O)C(F)(F)F
InChIInChI=1S/C12H3Cl2F6N3OS/c13-6-1-5(11(15,16)17)2-7(14)10(6)23-4-9(8(3-21)22-23)25(24)12(18,19)20/h1-2,4H
InChIKeyICIUJMVQQUERPV-UHFFFAOYSA-N
XLogP4.70
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.14
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (CID 10047838) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1S(=O)C(F)(F)F.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The InChIKey is ICIUJMVQQUERPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl2F6N3OS/c13-6-1-5(11(15,16)17)2-7(14)10(6)23-4-9(8(3-21)22-23)25(24)12(18,19)20/h1-2,4H.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile has a molecular weight of 422.14 g/mol, XLogP of 4.70, 2 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]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 10047838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).