3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid

C8H9F3N2O2 — CID 175505387

IUPAC3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid
SMILESO=C(O)CCc1ccnn1C(F)C(F)F
InChIInChI=1S/C8H9F3N2O2/c9-7(10)8(11)13-5(3-4-12-13)1-2-6(14)15/h3-4,7-8H,1-2H2,(H,14,15)
InChIKeyJOFSNLVHSDDUMF-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.63
Rot. Bonds5

About 3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid

3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid (PubChem CID 175505387) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid
PubChem CID175505387
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid
SMILESO=C(O)CCc1ccnn1C(F)C(F)F
InChIInChI=1S/C8H9F3N2O2/c9-7(10)8(11)13-5(3-4-12-13)1-2-6(14)15/h3-4,7-8H,1-2H2,(H,14,15)
InChIKeyJOFSNLVHSDDUMF-UHFFFAOYSA-N
XLogP1.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid (CID 175505387) is 3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid is O=C(O)CCc1ccnn1C(F)C(F)F.
What is the InChIKey of 3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
The InChIKey is JOFSNLVHSDDUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-7(10)8(11)13-5(3-4-12-13)1-2-6(14)15/h3-4,7-8H,1-2H2,(H,14,15).
What are the key properties of 3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid has a molecular weight of 222.17 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 175505387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).