2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid

C8H9F3N2O2 — CID 105478797

IUPAC2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
SMILESCC(Cc1cn[nH]c1C(F)(F)F)C(=O)O
InChIInChI=1S/C8H9F3N2O2/c1-4(7(14)15)2-5-3-12-13-6(5)8(9,10)11/h3-4H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyIAWNCFCXQNTRQJ-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.69
Rot. Bonds3

About 2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid

2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid (PubChem CID 105478797) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
PubChem CID105478797
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
SMILESCC(Cc1cn[nH]c1C(F)(F)F)C(=O)O
InChIInChI=1S/C8H9F3N2O2/c1-4(7(14)15)2-5-3-12-13-6(5)8(9,10)11/h3-4H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyIAWNCFCXQNTRQJ-UHFFFAOYSA-N
XLogP1.69
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid (CID 105478797) is 2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid is CC(Cc1cn[nH]c1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
The InChIKey is IAWNCFCXQNTRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-4(7(14)15)2-5-3-12-13-6(5)8(9,10)11/h3-4H,2H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid has a molecular weight of 222.17 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 105478797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).