Methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate

C₁₃H₁₈F₃N₃O₅ — CID 146218146

About Methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate

Methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate (PubChem CID 146218146) has the molecular formula C₁₃H₁₈F₃N₃O₅ and a molecular weight of 353.30 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate.

Molecular Properties

• Compound Name: Methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate
• PubChem CID: 146218146
• Molecular Formula: C₁₃H₁₈F₃N₃O₅
• Molecular Weight: 353.30 g/mol
• Exact Mass: 353.12
• IUPAC Name: methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate
• SMILES: COC(=O)CCOCC(Nc1cn[nH]c(=O)c1C(F)(F)F)C(C)O
• InChI: InChI=1S/C13H18F3N3O5/c1-7(20)9(6-24-4-3-10(21)23-2)18-8-5-17-19-12(22)11(8)13(14,15)16/h5,7,9,20H,3-4,6H2,1-2H3,(H2,18,19,22)
• InChIKey: YMFQDKICMQSPDR-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 113.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.30
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?

The IUPAC name of Methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate (CID 146218146) is methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate.

What is the SMILES notation for Methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?

The canonical SMILES for Methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate is COC(=O)CCOCC(Nc1cn[nH]c(=O)c1C(F)(F)F)C(C)O.

What is the InChIKey of Methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?

The InChIKey is YMFQDKICMQSPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O5/c1-7(20)9(6-24-4-3-10(21)23-2)18-8-5-17-19-12(22)11(8)13(14,15)16/h5,7,9,20H,3-4,6H2,1-2H3,(H2,18,19,22).

What are the key properties of Methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate?

Methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate has a molecular weight of 353.30 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-[3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoate is sourced from PubChem (CID 146218146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146218146 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.