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

C13H18F3N3O5 — CID 146218367

IUPAC3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
SMILESCN(C)CC(COCCC(=O)O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O5/c1-19(2)6-8(7-23-4-3-10(20)21)24-9-5-17-18-12(22)11(9)13(14,15)16/h5,8H,3-4,6-7H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyWKOSOPCIBWHABF-UHFFFAOYSA-N
MW353.30 g/mol
LogP0.59
Rot. Bonds9

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

3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid (PubChem CID 146218367) has the molecular formula C13H18F3N3O5 and a molecular weight of 353.30 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
PubChem CID146218367
Molecular FormulaC13H18F3N3O5
Molecular Weight353.30 g/mol
Exact Mass353.12
IUPAC Name3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
SMILESCN(C)CC(COCCC(=O)O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O5/c1-19(2)6-8(7-23-4-3-10(20)21)24-9-5-17-18-12(22)11(9)13(14,15)16/h5,8H,3-4,6-7H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyWKOSOPCIBWHABF-UHFFFAOYSA-N
XLogP0.59
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 50.59
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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Related Compounds

3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]oxyethoxy]propanoic acid
CID 146218071
3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid
CID 146218326
3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid
CID 146219539
3-[3-(Dimethylamino)-2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]oxypropoxy]propanoic acid
CID 150577586
3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
CID 167173379
3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
CID 167173506
3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
CID 167173507

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid?
The IUPAC name of 3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid (CID 146218367) is 3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid is CN(C)CC(COCCC(=O)O)Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid?
The InChIKey is WKOSOPCIBWHABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O5/c1-19(2)6-8(7-23-4-3-10(20)21)24-9-5-17-18-12(22)11(9)13(14,15)16/h5,8H,3-4,6-7H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid?
3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid has a molecular weight of 353.30 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid is sourced from PubChem (CID 146218367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).