2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid

C8H9F3N2O2 — CID 86208017

IUPAC2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCc1cn(C(C)C(=O)O)nc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-4-3-13(5(2)7(14)15)12-6(4)8(9,10)11/h3,5H,1-2H3,(H,14,15)
InChIKeyNQNYPKTTZIVUPB-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.86
Rot. Bonds2

About 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid

2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (PubChem CID 86208017) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
PubChem CID86208017
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCc1cn(C(C)C(=O)O)nc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-4-3-13(5(2)7(14)15)12-6(4)8(9,10)11/h3,5H,1-2H3,(H,14,15)
InChIKeyNQNYPKTTZIVUPB-UHFFFAOYSA-N
XLogP1.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (CID 86208017) is 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is Cc1cn(C(C)C(=O)O)nc1C(F)(F)F.
What is the InChIKey of 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The InChIKey is NQNYPKTTZIVUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-4-3-13(5(2)7(14)15)12-6(4)8(9,10)11/h3,5H,1-2H3,(H,14,15).
What are the key properties of 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid has a molecular weight of 222.17 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 86208017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).