1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole

C8H11F3N2O2S — CID 66016927

IUPAC1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole
SMILESCCS(=O)(=O)CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N2O2S/c1-2-16(14,15)6-5-13-4-3-7(12-13)8(9,10)11/h3-4H,2,5-6H2,1H3
InChIKeyTYZJGZKYNGYIDY-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.34
Rot. Bonds4

About 1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole

1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 66016927) has the molecular formula C8H11F3N2O2S and a molecular weight of 256.25 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole
PubChem CID66016927
Molecular FormulaC8H11F3N2O2S
Molecular Weight256.25 g/mol
Exact Mass256.05
IUPAC Name1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole
SMILESCCS(=O)(=O)CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N2O2S/c1-2-16(14,15)6-5-13-4-3-7(12-13)8(9,10)11/h3-4H,2,5-6H2,1H3
InChIKeyTYZJGZKYNGYIDY-UHFFFAOYSA-N
XLogP1.34
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole (CID 66016927) is 1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole is CCS(=O)(=O)CCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is TYZJGZKYNGYIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O2S/c1-2-16(14,15)6-5-13-4-3-7(12-13)8(9,10)11/h3-4H,2,5-6H2,1H3.
What are the key properties of 1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole?
1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 256.25 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 66016927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).