3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid

C9H10F3N3O3 — CID 79796231

IUPAC3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid
SMILESCC(NC(=O)Cn1cccn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c1-8(7(17)18,9(10,11)12)14-6(16)5-15-4-2-3-13-15/h2-4H,5H2,1H3,(H,14,16)(H,17,18)
InChIKeyGTENLIWXYZJPFZ-UHFFFAOYSA-N
MW265.19 g/mol
LogP0.40
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid (PubChem CID 79796231) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid
PubChem CID79796231
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid
SMILESCC(NC(=O)Cn1cccn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c1-8(7(17)18,9(10,11)12)14-6(16)5-15-4-2-3-13-15/h2-4H,5H2,1H3,(H,14,16)(H,17,18)
InChIKeyGTENLIWXYZJPFZ-UHFFFAOYSA-N
XLogP0.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid (CID 79796231) is 3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid is CC(NC(=O)Cn1cccn1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid?
The InChIKey is GTENLIWXYZJPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c1-8(7(17)18,9(10,11)12)14-6(16)5-15-4-2-3-13-15/h2-4H,5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid has a molecular weight of 265.19 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]propanoic acid is sourced from PubChem (CID 79796231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).