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

C10H11F3N2O5 — CID 146218326

IUPAC3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C10H11F3N2O5/c11-10(12,13)8-6(5-14-15-9(8)18)20-4-3-19-2-1-7(16)17/h5H,1-4H2,(H,15,18)(H,16,17)
InChIKeyCFKRJERAHMMWFH-UHFFFAOYSA-N
MW296.20 g/mol
LogP0.66
Rot. Bonds7

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

3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid (PubChem CID 146218326) has the molecular formula C10H11F3N2O5 and a molecular weight of 296.20 g/mol. Its IUPAC name is 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid
PubChem CID146218326
Molecular FormulaC10H11F3N2O5
Molecular Weight296.20 g/mol
Exact Mass296.06
IUPAC Name3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C10H11F3N2O5/c11-10(12,13)8-6(5-14-15-9(8)18)20-4-3-19-2-1-7(16)17/h5H,1-4H2,(H,15,18)(H,16,17)
InChIKeyCFKRJERAHMMWFH-UHFFFAOYSA-N
XLogP0.66
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 50.66
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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Related Compounds

methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate
CID 146218082
3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]cyclopentyl]oxypropanoic acid
CID 146218351
3-[3-(dimethylamino)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
CID 146218367
4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoic acid
CID 146219162
3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
CID 167173379
4-(1-hydroxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167173461
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
3-[[(1R)-1-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethyl]sulfanylmethoxy]propanoic acid
CID 167173780
4-[(2R)-1-hydroxypropan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167173903
3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal
CID 170221556
3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanamide
CID 172185730

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid (CID 146218326) is 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid is O=C(O)CCOCCOc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid?
The InChIKey is CFKRJERAHMMWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O5/c11-10(12,13)8-6(5-14-15-9(8)18)20-4-3-19-2-1-7(16)17/h5H,1-4H2,(H,15,18)(H,16,17).
What are the key properties of 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid?
3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid has a molecular weight of 296.20 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid is sourced from PubChem (CID 146218326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).