4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid

C8H9F3N2O2 — CID 83389181

IUPAC4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid
SMILESCn1nccc1C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-13-6(2-3-12-13)5(4-7(14)15)8(9,10)11/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyQCASLKSGQCNDGD-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.54
Rot. Bonds3

About 4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid

4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid (PubChem CID 83389181) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid
PubChem CID83389181
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid
SMILESCn1nccc1C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-13-6(2-3-12-13)5(4-7(14)15)8(9,10)11/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyQCASLKSGQCNDGD-UHFFFAOYSA-N
XLogP1.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid (CID 83389181) is 4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid is Cn1nccc1C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid?
The InChIKey is QCASLKSGQCNDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-13-6(2-3-12-13)5(4-7(14)15)8(9,10)11/h2-3,5H,4H2,1H3,(H,14,15).
What are the key properties of 4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid?
4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid has a molecular weight of 222.17 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(2-methylpyrazol-3-yl)butanoic acid is sourced from PubChem (CID 83389181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).