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

C10H12F3N3O3 — CID 60989314

IUPAC3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3/c1-15(4-3-9(18)19)8(17)6-16-5-2-7(14-16)10(11,12)13/h2,5H,3-4,6H2,1H3,(H,18,19)
InChIKeyGQWAYUAOYRBNFO-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.83
Rot. Bonds5

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

3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid (PubChem CID 60989314) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
PubChem CID60989314
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3/c1-15(4-3-9(18)19)8(17)6-16-5-2-7(14-16)10(11,12)13/h2,5H,3-4,6H2,1H3,(H,18,19)
InChIKeyGQWAYUAOYRBNFO-UHFFFAOYSA-N
XLogP0.83
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid (CID 60989314) is 3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The InChIKey is GQWAYUAOYRBNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-15(4-3-9(18)19)8(17)6-16-5-2-7(14-16)10(11,12)13/h2,5H,3-4,6H2,1H3,(H,18,19).
What are the key properties of 3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid has a molecular weight of 279.22 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 60989314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).