3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid

C8H9F3N2O4S — CID 165472251

IUPAC3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid
SMILESCS(=O)(=O)c1cnn(CC(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C8H9F3N2O4S/c1-18(16,17)5-2-12-13(3-5)4-6(7(14)15)8(9,10)11/h2-3,6H,4H2,1H3,(H,14,15)
InChIKeyDBUPKACCFUNLME-UHFFFAOYSA-N
MW286.23 g/mol
LogP0.55
Rot. Bonds4

About 3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid (PubChem CID 165472251) has the molecular formula C8H9F3N2O4S and a molecular weight of 286.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid
PubChem CID165472251
Molecular FormulaC8H9F3N2O4S
Molecular Weight286.23 g/mol
Exact Mass286.02
IUPAC Name3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid
SMILESCS(=O)(=O)c1cnn(CC(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C8H9F3N2O4S/c1-18(16,17)5-2-12-13(3-5)4-6(7(14)15)8(9,10)11/h2-3,6H,4H2,1H3,(H,14,15)
InChIKeyDBUPKACCFUNLME-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid (CID 165472251) is 3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid is CS(=O)(=O)c1cnn(CC(C(=O)O)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid?
The InChIKey is DBUPKACCFUNLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S/c1-18(16,17)5-2-12-13(3-5)4-6(7(14)15)8(9,10)11/h2-3,6H,4H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid has a molecular weight of 286.23 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]propanoic acid is sourced from PubChem (CID 165472251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).