3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C8H9F3N2O2 — CID 43670351

IUPAC3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O2/c1-5(4-7(14)15)13-3-2-6(12-13)8(9,10)11/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyOWRBXDUQRMCGBL-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.94
Rot. Bonds3

About 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 43670351) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID43670351
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O2/c1-5(4-7(14)15)13-3-2-6(12-13)8(9,10)11/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyOWRBXDUQRMCGBL-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 43670351) is 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CC(CC(=O)O)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is OWRBXDUQRMCGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-5(4-7(14)15)13-3-2-6(12-13)8(9,10)11/h2-3,5H,4H2,1H3,(H,14,15).
What are the key properties of 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 222.17 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 43670351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).