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

C12H16F3N3O5 — CID 146218120

IUPAC3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid
SMILESCOCC(COCCC(=O)O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H16F3N3O5/c1-22-5-7(6-23-3-2-9(19)20)17-8-4-16-18-11(21)10(8)12(13,14)15/h4,7H,2-3,5-6H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyTWOJIILIXGPXIF-UHFFFAOYSA-N
MW339.27 g/mol
LogP0.71
Rot. Bonds9

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

3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid (PubChem CID 146218120) has the molecular formula C12H16F3N3O5 and a molecular weight of 339.27 g/mol. Its IUPAC name is 3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid
PubChem CID146218120
Molecular FormulaC12H16F3N3O5
Molecular Weight339.27 g/mol
Exact Mass339.10
IUPAC Name3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid
SMILESCOCC(COCCC(=O)O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H16F3N3O5/c1-22-5-7(6-23-3-2-9(19)20)17-8-4-16-18-11(21)10(8)12(13,14)15/h4,7H,2-3,5-6H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyTWOJIILIXGPXIF-UHFFFAOYSA-N
XLogP0.71
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid?
The IUPAC name of 3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid (CID 146218120) is 3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid?
The canonical SMILES for 3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid is COCC(COCCC(=O)O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid?
The InChIKey is TWOJIILIXGPXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O5/c1-22-5-7(6-23-3-2-9(19)20)17-8-4-16-18-11(21)10(8)12(13,14)15/h4,7H,2-3,5-6H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid?
3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid has a molecular weight of 339.27 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoic acid is sourced from PubChem (CID 146218120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).