5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole

C7H8BrF3N2O2S — CID 142746831

IUPAC5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)CCn1nc(C(F)(F)F)cc1Br
InChIInChI=1S/C7H8BrF3N2O2S/c1-16(14,15)3-2-13-6(8)4-5(12-13)7(9,10)11/h4H,2-3H2,1H3
InChIKeyNFCSSIDLIKWSHJ-UHFFFAOYSA-N
MW321.12 g/mol
LogP1.71
Rot. Bonds3

About 5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole

5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 142746831) has the molecular formula C7H8BrF3N2O2S and a molecular weight of 321.12 g/mol. Its IUPAC name is 5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole
PubChem CID142746831
Molecular FormulaC7H8BrF3N2O2S
Molecular Weight321.12 g/mol
Exact Mass319.94
IUPAC Name5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)CCn1nc(C(F)(F)F)cc1Br
InChIInChI=1S/C7H8BrF3N2O2S/c1-16(14,15)3-2-13-6(8)4-5(12-13)7(9,10)11/h4H,2-3H2,1H3
InChIKeyNFCSSIDLIKWSHJ-UHFFFAOYSA-N
XLogP1.71
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole (CID 142746831) is 5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole is CS(=O)(=O)CCn1nc(C(F)(F)F)cc1Br.
What is the InChIKey of 5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is NFCSSIDLIKWSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF3N2O2S/c1-16(14,15)3-2-13-6(8)4-5(12-13)7(9,10)11/h4H,2-3H2,1H3.
What are the key properties of 5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole?
5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 321.12 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-methylsulfonylethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 142746831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).