4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one

C13H22BrN3O3 — CID 106311127

IUPAC4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one
SMILESCC(C)Cn1ncc(NCCCOCCO)c(Br)c1=O
InChIInChI=1S/C13H22BrN3O3/c1-10(2)9-17-13(19)12(14)11(8-16-17)15-4-3-6-20-7-5-18/h8,10,15,18H,3-7,9H2,1-2H3
InChIKeySWAWQLUDJJPQSU-UHFFFAOYSA-N
MW348.24 g/mol
LogP1.47
Rot. Bonds9

About 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one

4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one (PubChem CID 106311127) has the molecular formula C13H22BrN3O3 and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one
PubChem CID106311127
Molecular FormulaC13H22BrN3O3
Molecular Weight348.24 g/mol
Exact Mass347.08
IUPAC Name4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one
SMILESCC(C)Cn1ncc(NCCCOCCO)c(Br)c1=O
InChIInChI=1S/C13H22BrN3O3/c1-10(2)9-17-13(19)12(14)11(8-16-17)15-4-3-6-20-7-5-18/h8,10,15,18H,3-7,9H2,1-2H3
InChIKeySWAWQLUDJJPQSU-UHFFFAOYSA-N
XLogP1.47
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 51.47
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

4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one
CID 106311115
4-bromo-5-(4-methylpentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114434648
4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 106136743
4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114433703
methyl 2-[5-bromo-4-[2-(2-hydroxyethoxy)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437099
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N-methylacetamide
CID 114432996
4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114437435
4-bromo-5-[2-(cyclopenten-1-yl)ethylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 106177626
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433014
4-chloro-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 106311130
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N-ethylacetamide
CID 114433599
4-bromo-5-[(4-hydroxyphenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114443482

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one (CID 106311127) is 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one is CC(C)Cn1ncc(NCCCOCCO)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one?
The InChIKey is SWAWQLUDJJPQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O3/c1-10(2)9-17-13(19)12(14)11(8-16-17)15-4-3-6-20-7-5-18/h8,10,15,18H,3-7,9H2,1-2H3.
What are the key properties of 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one?
4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one has a molecular weight of 348.24 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one is sourced from PubChem (CID 106311127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).