3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid

C8H9F3N2O2 — CID 6485413

IUPAC3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)O
InChIInChI=1S/C8H9F3N2O2/c1-5-4-6(8(9,10)11)12-13(5)3-2-7(14)15/h4H,2-3H2,1H3,(H,14,15)
InChIKeyIQEOMEFTMGDULB-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.69
Rot. Bonds3

About 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid

3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (PubChem CID 6485413) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
PubChem CID6485413
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)O
InChIInChI=1S/C8H9F3N2O2/c1-5-4-6(8(9,10)11)12-13(5)3-2-7(14)15/h4H,2-3H2,1H3,(H,14,15)
InChIKeyIQEOMEFTMGDULB-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (CID 6485413) is 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is Cc1cc(C(F)(F)F)nn1CCC(=O)O.
What is the InChIKey of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The InChIKey is IQEOMEFTMGDULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-5-4-6(8(9,10)11)12-13(5)3-2-7(14)15/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid has a molecular weight of 222.17 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 6485413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).