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

C12H6Cl2F6N2O2S — CID 22618556

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C12H6Cl2F6N2O2S/c1-25(23,24)8-4-22(21-10(8)12(18,19)20)9-6(13)2-5(3-7(9)14)11(15,16)17/h2-4H,1H3
InChIKeyYEOXBYCQMYOAGA-UHFFFAOYSA-N
MW427.15 g/mol
LogP4.62
Rot. Bonds2

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole (PubChem CID 22618556) has the molecular formula C12H6Cl2F6N2O2S and a molecular weight of 427.15 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
PubChem CID22618556
Molecular FormulaC12H6Cl2F6N2O2S
Molecular Weight427.15 g/mol
Exact Mass425.94
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C12H6Cl2F6N2O2S/c1-25(23,24)8-4-22(21-10(8)12(18,19)20)9-6(13)2-5(3-7(9)14)11(15,16)17/h2-4H,1H3
InChIKeyYEOXBYCQMYOAGA-UHFFFAOYSA-N
XLogP4.62
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.15
LogP ≤ 54.62
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-methylsulfonyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole (CID 22618556) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole?
The InChIKey is YEOXBYCQMYOAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F6N2O2S/c1-25(23,24)8-4-22(21-10(8)12(18,19)20)9-6(13)2-5(3-7(9)14)11(15,16)17/h2-4H,1H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole has a molecular weight of 427.15 g/mol, XLogP of 4.62, 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-methylsulfonyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22618556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).