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

C12H16F3N3O4 — CID 146218899

IUPACmethyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
SMILESCOC(=O)CCOCC(C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H16F3N3O4/c1-7(6-22-4-3-9(19)21-2)17-8-5-16-18-11(20)10(8)12(13,14)15/h5,7H,3-4,6H2,1-2H3,(H2,17,18,20)
InChIKeyOWGMVTUAXMFMDR-UHFFFAOYSA-N
MW323.27 g/mol
LogP1.17
Rot. Bonds7

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

methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate (PubChem CID 146218899) has the molecular formula C12H16F3N3O4 and a molecular weight of 323.27 g/mol. Its IUPAC name is methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
PubChem CID146218899
Molecular FormulaC12H16F3N3O4
Molecular Weight323.27 g/mol
Exact Mass323.11
IUPAC Namemethyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
SMILESCOC(=O)CCOCC(C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H16F3N3O4/c1-7(6-22-4-3-9(19)21-2)17-8-5-16-18-11(20)10(8)12(13,14)15/h5,7H,3-4,6H2,1-2H3,(H2,17,18,20)
InChIKeyOWGMVTUAXMFMDR-UHFFFAOYSA-N
XLogP1.17
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
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 methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
The IUPAC name of methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate (CID 146218899) is methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
The canonical SMILES for methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate is COC(=O)CCOCC(C)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
The InChIKey is OWGMVTUAXMFMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O4/c1-7(6-22-4-3-9(19)21-2)17-8-5-16-18-11(20)10(8)12(13,14)15/h5,7H,3-4,6H2,1-2H3,(H2,17,18,20).
What are the key properties of methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate has a molecular weight of 323.27 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate is sourced from PubChem (CID 146218899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).