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

C11H14F3N3O4 — CID 146219459

IUPAC3-[2-[methyl-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoic acid
SMILESCN(CCOCCC(=O)O)c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C11H14F3N3O4/c1-17(3-5-21-4-2-8(18)19)7-6-15-16-10(20)9(7)11(12,13)14/h6H,2-5H2,1H3,(H,16,20)(H,18,19)
InChIKeyMPEPBQRKYUFTMF-UHFFFAOYSA-N
MW309.24 g/mol
LogP0.72
Rot. Bonds7

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

3-[2-[methyl-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoic acid (PubChem CID 146219459) has the molecular formula C11H14F3N3O4 and a molecular weight of 309.24 g/mol. Its IUPAC name is 3-[2-[methyl-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[methyl-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoic acid
PubChem CID146219459
Molecular FormulaC11H14F3N3O4
Molecular Weight309.24 g/mol
Exact Mass309.09
IUPAC Name3-[2-[methyl-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoic acid
SMILESCN(CCOCCC(=O)O)c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C11H14F3N3O4/c1-17(3-5-21-4-2-8(18)19)7-6-15-16-10(20)9(7)11(12,13)14/h6H,2-5H2,1H3,(H,16,20)(H,18,19)
InChIKeyMPEPBQRKYUFTMF-UHFFFAOYSA-N
XLogP0.72
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
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-[methyl-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[methyl-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoic acid (CID 146219459) is 3-[2-[methyl-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[methyl-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[methyl-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoic acid is CN(CCOCCC(=O)O)c1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[2-[methyl-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoic acid?
The InChIKey is MPEPBQRKYUFTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O4/c1-17(3-5-21-4-2-8(18)19)7-6-15-16-10(20)9(7)11(12,13)14/h6H,2-5H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[2-[methyl-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoic acid?
3-[2-[methyl-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoic acid has a molecular weight of 309.24 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoic acid is sourced from PubChem (CID 146219459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).