3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid

C11H14F3N3O3 — CID 61007142

IUPAC3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O3/c1-2-16(5-4-10(19)20)9(18)7-17-6-3-8(15-17)11(12,13)14/h3,6H,2,4-5,7H2,1H3,(H,19,20)
InChIKeyKMXOPJKFJUTVFY-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.23
Rot. Bonds6

About 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid

3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid (PubChem CID 61007142) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
PubChem CID61007142
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O3/c1-2-16(5-4-10(19)20)9(18)7-17-6-3-8(15-17)11(12,13)14/h3,6H,2,4-5,7H2,1H3,(H,19,20)
InChIKeyKMXOPJKFJUTVFY-UHFFFAOYSA-N
XLogP1.23
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid (CID 61007142) is 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The InChIKey is KMXOPJKFJUTVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-2-16(5-4-10(19)20)9(18)7-17-6-3-8(15-17)11(12,13)14/h3,6H,2,4-5,7H2,1H3,(H,19,20).
What are the key properties of 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid has a molecular weight of 293.25 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 61007142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).