3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid

C11H14F3N3O4 — CID 146218870

IUPAC3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid
SMILESCC(COCCC(=O)O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C11H14F3N3O4/c1-6(5-21-3-2-8(18)19)16-7-4-15-17-10(20)9(7)11(12,13)14/h4,6H,2-3,5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyCSYUMLYXIUIFLI-UHFFFAOYSA-N
MW309.24 g/mol
LogP1.08
Rot. Bonds7

About 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid

3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid (PubChem CID 146218870) has the molecular formula C11H14F3N3O4 and a molecular weight of 309.24 g/mol. Its IUPAC name is 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid
PubChem CID146218870
Molecular FormulaC11H14F3N3O4
Molecular Weight309.24 g/mol
Exact Mass309.09
IUPAC Name3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid
SMILESCC(COCCC(=O)O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C11H14F3N3O4/c1-6(5-21-3-2-8(18)19)16-7-4-15-17-10(20)9(7)11(12,13)14/h4,6H,2-3,5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyCSYUMLYXIUIFLI-UHFFFAOYSA-N
XLogP1.08
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid?
The IUPAC name of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid (CID 146218870) is 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid?
The canonical SMILES for 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid is CC(COCCC(=O)O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid?
The InChIKey is CSYUMLYXIUIFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O4/c1-6(5-21-3-2-8(18)19)16-7-4-15-17-10(20)9(7)11(12,13)14/h4,6H,2-3,5H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid?
3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid has a molecular weight of 309.24 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid is sourced from PubChem (CID 146218870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).