3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid

C8H9F3N2O2 — CID 82662066

IUPAC3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid
SMILESCn1cc(CCC(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O2/c1-13-4-5(2-3-6(14)15)7(12-13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyYJLNLEPSAAHDJE-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.46
Rot. Bonds3

About 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid

3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid (PubChem CID 82662066) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid
PubChem CID82662066
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid
SMILESCn1cc(CCC(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O2/c1-13-4-5(2-3-6(14)15)7(12-13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyYJLNLEPSAAHDJE-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid (CID 82662066) is 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid is Cn1cc(CCC(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid?
The InChIKey is YJLNLEPSAAHDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-13-4-5(2-3-6(14)15)7(12-13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid?
3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid has a molecular weight of 222.17 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 82662066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).