5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole

C12H9Cl2F3N2S — CID 18929398

IUPAC5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole
SMILESCSc1cc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n(C)n1
InChIInChI=1S/C12H9Cl2F3N2S/c1-19-9(5-10(18-19)20-2)11-7(13)3-6(4-8(11)14)12(15,16)17/h3-5H,1-2H3
InChIKeyNFIMUYGVWHHBBV-UHFFFAOYSA-N
MW341.19 g/mol
LogP5.13
Rot. Bonds2

About 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole

5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole (PubChem CID 18929398) has the molecular formula C12H9Cl2F3N2S and a molecular weight of 341.19 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole
PubChem CID18929398
Molecular FormulaC12H9Cl2F3N2S
Molecular Weight341.19 g/mol
Exact Mass339.98
IUPAC Name5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole
SMILESCSc1cc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n(C)n1
InChIInChI=1S/C12H9Cl2F3N2S/c1-19-9(5-10(18-19)20-2)11-7(13)3-6(4-8(11)14)12(15,16)17/h3-5H,1-2H3
InChIKeyNFIMUYGVWHHBBV-UHFFFAOYSA-N
XLogP5.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.19
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole?
The IUPAC name of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole (CID 18929398) is 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole.
What is the SMILES notation for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole?
The canonical SMILES for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole is CSc1cc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n(C)n1.
What is the InChIKey of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole?
The InChIKey is NFIMUYGVWHHBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F3N2S/c1-19-9(5-10(18-19)20-2)11-7(13)3-6(4-8(11)14)12(15,16)17/h3-5H,1-2H3.
What are the key properties of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole?
5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole has a molecular weight of 341.19 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1-methyl-3-methylsulfanylpyrazole is sourced from PubChem (CID 18929398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).