1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole

C13H10F6N2OS — CID 22567414

IUPAC1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-n2ccc(C(F)(F)F)n2)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C13H10F6N2OS/c1-8-2-3-9(6-10(8)23(22)7-12(14,15)16)21-5-4-11(20-21)13(17,18)19/h2-6H,7H2,1H3
InChIKeyPKKALNDQTYVDLX-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.87
Rot. Bonds3

About 1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole

1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 22567414) has the molecular formula C13H10F6N2OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID22567414
Molecular FormulaC13H10F6N2OS
Molecular Weight356.29 g/mol
Exact Mass356.04
IUPAC Name1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-n2ccc(C(F)(F)F)n2)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C13H10F6N2OS/c1-8-2-3-9(6-10(8)23(22)7-12(14,15)16)21-5-4-11(20-21)13(17,18)19/h2-6H,7H2,1H3
InChIKeyPKKALNDQTYVDLX-UHFFFAOYSA-N
XLogP3.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole (CID 22567414) is 1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole is Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is PKKALNDQTYVDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N2OS/c1-8-2-3-9(6-10(8)23(22)7-12(14,15)16)21-5-4-11(20-21)13(17,18)19/h2-6H,7H2,1H3.
What are the key properties of 1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole?
1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 356.29 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22567414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).