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

C8H9F3N2O2 — CID 43670352

IUPAC2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCC(Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C8H9F3N2O2/c1-5(7(14)15)4-13-3-2-6(12-13)8(9,10)11/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyWVAIOONAKRBSNC-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.62
Rot. Bonds3

About 2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid

2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (PubChem CID 43670352) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
PubChem CID43670352
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCC(Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C8H9F3N2O2/c1-5(7(14)15)4-13-3-2-6(12-13)8(9,10)11/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyWVAIOONAKRBSNC-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (CID 43670352) is 2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is CC(Cn1ccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The InChIKey is WVAIOONAKRBSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-5(7(14)15)4-13-3-2-6(12-13)8(9,10)11/h2-3,5H,4H2,1H3,(H,14,15).
What are the key properties of 2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid has a molecular weight of 222.17 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 43670352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).