4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid

C8H9F3N2O4S — CID 165472270

IUPAC4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid
SMILESCS(=O)(=O)c1cnn(C(CC(=O)O)C(F)(F)F)c1
InChIInChI=1S/C8H9F3N2O4S/c1-18(16,17)5-3-12-13(4-5)6(2-7(14)15)8(9,10)11/h3-4,6H,2H2,1H3,(H,14,15)
InChIKeyZUJUGPNQRWMIFV-UHFFFAOYSA-N
MW286.23 g/mol
LogP0.86
Rot. Bonds4

About 4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid

4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid (PubChem CID 165472270) has the molecular formula C8H9F3N2O4S and a molecular weight of 286.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid
PubChem CID165472270
Molecular FormulaC8H9F3N2O4S
Molecular Weight286.23 g/mol
Exact Mass286.02
IUPAC Name4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid
SMILESCS(=O)(=O)c1cnn(C(CC(=O)O)C(F)(F)F)c1
InChIInChI=1S/C8H9F3N2O4S/c1-18(16,17)5-3-12-13(4-5)6(2-7(14)15)8(9,10)11/h3-4,6H,2H2,1H3,(H,14,15)
InChIKeyZUJUGPNQRWMIFV-UHFFFAOYSA-N
XLogP0.86
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid (CID 165472270) is 4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid is CS(=O)(=O)c1cnn(C(CC(=O)O)C(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid?
The InChIKey is ZUJUGPNQRWMIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S/c1-18(16,17)5-3-12-13(4-5)6(2-7(14)15)8(9,10)11/h3-4,6H,2H2,1H3,(H,14,15).
What are the key properties of 4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid?
4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid has a molecular weight of 286.23 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4-methylsulfonylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 165472270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).