4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one

C13H22BrN3O2 — CID 106136743

IUPAC4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one
SMILESCC(C)Cn1ncc(NCCCC(C)O)c(Br)c1=O
InChIInChI=1S/C13H22BrN3O2/c1-9(2)8-17-13(19)12(14)11(7-16-17)15-6-4-5-10(3)18/h7,9-10,15,18H,4-6,8H2,1-3H3
InChIKeyHZAUAYVBBNWJBI-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.23
Rot. Bonds7

About 4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one

4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one (PubChem CID 106136743) has the molecular formula C13H22BrN3O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one
PubChem CID106136743
Molecular FormulaC13H22BrN3O2
Molecular Weight332.24 g/mol
Exact Mass331.09
IUPAC Name4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one
SMILESCC(C)Cn1ncc(NCCCC(C)O)c(Br)c1=O
InChIInChI=1S/C13H22BrN3O2/c1-9(2)8-17-13(19)12(14)11(7-16-17)15-6-4-5-10(3)18/h7,9-10,15,18H,4-6,8H2,1-3H3
InChIKeyHZAUAYVBBNWJBI-UHFFFAOYSA-N
XLogP2.23
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.23
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

4-bromo-5-(4-methylpentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114434648
4-chloro-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 106136715
4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 106311127
4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114433703
4-bromo-5-(3-hydroxybutylamino)-2-prop-2-enylpyridazin-3-one
CID 114439102
3-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N-propylpropanamide
CID 114436543
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N-methylacetamide
CID 114432996
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433014
4-bromo-5-[(4-hydroxyphenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114443482
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N-ethylacetamide
CID 114433599
4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one
CID 114444002
4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114435124

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one (CID 106136743) is 4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one is CC(C)Cn1ncc(NCCCC(C)O)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one?
The InChIKey is HZAUAYVBBNWJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2/c1-9(2)8-17-13(19)12(14)11(7-16-17)15-6-4-5-10(3)18/h7,9-10,15,18H,4-6,8H2,1-3H3.
What are the key properties of 4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one?
4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one has a molecular weight of 332.24 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one is sourced from PubChem (CID 106136743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).