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

C8H9F3N2O2 — CID 105478793

IUPAC2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C8H9F3N2O2/c1-7(2,6(14)15)4-3-5(13-12-4)8(9,10)11/h3H,1-2H3,(H,12,13)(H,14,15)
InChIKeyFCBHILWLLDMSAN-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.79
Rot. Bonds2

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

2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid (PubChem CID 105478793) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid
PubChem CID105478793
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C8H9F3N2O2/c1-7(2,6(14)15)4-3-5(13-12-4)8(9,10)11/h3H,1-2H3,(H,12,13)(H,14,15)
InChIKeyFCBHILWLLDMSAN-UHFFFAOYSA-N
XLogP1.79
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid (CID 105478793) is 2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid is CC(C)(C(=O)O)c1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of 2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid?
The InChIKey is FCBHILWLLDMSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-7(2,6(14)15)4-3-5(13-12-4)8(9,10)11/h3H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid?
2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid has a molecular weight of 222.17 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid is sourced from PubChem (CID 105478793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).