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

C10H12F3N3O3 — CID 55096919

IUPAC2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3/c1-6(9(18)19)15(2)8(17)5-16-4-3-7(14-16)10(11,12)13/h3-4,6H,5H2,1-2H3,(H,18,19)
InChIKeyJHIITJPVTMYDFQ-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.83
Rot. Bonds4

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

2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid (PubChem CID 55096919) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
PubChem CID55096919
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3/c1-6(9(18)19)15(2)8(17)5-16-4-3-7(14-16)10(11,12)13/h3-4,6H,5H2,1-2H3,(H,18,19)
InChIKeyJHIITJPVTMYDFQ-UHFFFAOYSA-N
XLogP0.83
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid (CID 55096919) is 2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
The InChIKey is JHIITJPVTMYDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-6(9(18)19)15(2)8(17)5-16-4-3-7(14-16)10(11,12)13/h3-4,6H,5H2,1-2H3,(H,18,19).
What are the key properties of 2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid?
2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid has a molecular weight of 279.22 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 55096919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).