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

C13H18F3N3O4 — CID 146218579

IUPACmethyl 3-[2-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
SMILESCOC(=O)CCOCC(C)(C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O4/c1-12(2,7-23-5-4-9(20)22-3)18-8-6-17-19-11(21)10(8)13(14,15)16/h6H,4-5,7H2,1-3H3,(H2,18,19,21)
InChIKeyYSZOZZYNBVDWDG-UHFFFAOYSA-N
MW337.30 g/mol
LogP1.56
Rot. Bonds7

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

methyl 3-[2-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate (PubChem CID 146218579) has the molecular formula C13H18F3N3O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is methyl 3-[2-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
PubChem CID146218579
Molecular FormulaC13H18F3N3O4
Molecular Weight337.30 g/mol
Exact Mass337.12
IUPAC Namemethyl 3-[2-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
SMILESCOC(=O)CCOCC(C)(C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O4/c1-12(2,7-23-5-4-9(20)22-3)18-8-6-17-19-11(21)10(8)13(14,15)16/h6H,4-5,7H2,1-3H3,(H2,18,19,21)
InChIKeyYSZOZZYNBVDWDG-UHFFFAOYSA-N
XLogP1.56
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 51.56
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-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
The IUPAC name of methyl 3-[2-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate (CID 146218579) is methyl 3-[2-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate.
What is the SMILES notation for methyl 3-[2-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
The canonical SMILES for methyl 3-[2-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate is COC(=O)CCOCC(C)(C)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of methyl 3-[2-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
The InChIKey is YSZOZZYNBVDWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O4/c1-12(2,7-23-5-4-9(20)22-3)18-8-6-17-19-11(21)10(8)13(14,15)16/h6H,4-5,7H2,1-3H3,(H2,18,19,21).
What are the key properties of methyl 3-[2-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
methyl 3-[2-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate has a molecular weight of 337.30 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methyl-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate is sourced from PubChem (CID 146218579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).