3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole

C13H10F6N2S — CID 22170949

IUPAC3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(C2(C(F)(F)F)C=CN=N2)cc1SCC(F)(F)F
InChIInChI=1S/C13H10F6N2S/c1-8-2-3-9(6-10(8)22-7-12(14,15)16)11(13(17,18)19)4-5-20-21-11/h2-6H,7H2,1H3
InChIKeyJOUJYWWGGHNRCL-UHFFFAOYSA-N
MW340.29 g/mol
LogP5.39
Rot. Bonds3

About 3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole

3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 22170949) has the molecular formula C13H10F6N2S and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID22170949
Molecular FormulaC13H10F6N2S
Molecular Weight340.29 g/mol
Exact Mass340.05
IUPAC Name3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(C2(C(F)(F)F)C=CN=N2)cc1SCC(F)(F)F
InChIInChI=1S/C13H10F6N2S/c1-8-2-3-9(6-10(8)22-7-12(14,15)16)11(13(17,18)19)4-5-20-21-11/h2-6H,7H2,1H3
InChIKeyJOUJYWWGGHNRCL-UHFFFAOYSA-N
XLogP5.39
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.29
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole (CID 22170949) is 3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole is Cc1ccc(C2(C(F)(F)F)C=CN=N2)cc1SCC(F)(F)F.
What is the InChIKey of 3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is JOUJYWWGGHNRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N2S/c1-8-2-3-9(6-10(8)22-7-12(14,15)16)11(13(17,18)19)4-5-20-21-11/h2-6H,7H2,1H3.
What are the key properties of 3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole?
3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 340.29 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22170949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).