4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one

C11H15F3N2O3 — CID 170221544

IUPAC4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCOC(C)COc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C11H15F3N2O3/c1-3-4-18-7(2)6-19-8-5-15-16-10(17)9(8)11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyLLIAOUQDNCLCBM-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.98
Rot. Bonds6

About 4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 170221544) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID170221544
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCOC(C)COc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C11H15F3N2O3/c1-3-4-18-7(2)6-19-8-5-15-16-10(17)9(8)11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyLLIAOUQDNCLCBM-UHFFFAOYSA-N
XLogP1.98
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoate
CID 146218082
4-(2-propoxyethoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358168
4-(2-hydroxyethoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 156733424
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
4-[(2R)-1-hydroxypropan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167173903
4-cyclohexyloxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170053414
3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanal
CID 170221556
4-(1-propoxypropan-2-yloxy)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170221596
2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propanamide
CID 172185566

Frequently Asked Questions

What is the IUPAC name of 4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 170221544) is 4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCOC(C)COc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is LLIAOUQDNCLCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-3-4-18-7(2)6-19-8-5-15-16-10(17)9(8)11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 280.25 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propoxypropoxy)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 170221544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).