4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one

C10H16BrN3O3S — CID 114442593

IUPAC4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one
SMILESCS(=O)CCCNc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C10H16BrN3O3S/c1-18(17)6-2-3-12-8-7-13-14(4-5-15)10(16)9(8)11/h7,12,15H,2-6H2,1H3
InChIKeyCLJGAACGRDTUHM-UHFFFAOYSA-N
MW338.23 g/mol
LogP0.18
Rot. Bonds7

About 4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one

4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one (PubChem CID 114442593) has the molecular formula C10H16BrN3O3S and a molecular weight of 338.23 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one
PubChem CID114442593
Molecular FormulaC10H16BrN3O3S
Molecular Weight338.23 g/mol
Exact Mass337.01
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one
SMILESCS(=O)CCCNc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C10H16BrN3O3S/c1-18(17)6-2-3-12-8-7-13-14(4-5-15)10(16)9(8)11/h7,12,15H,2-6H2,1H3
InChIKeyCLJGAACGRDTUHM-UHFFFAOYSA-N
XLogP0.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 50.18
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-2-ethyl-5-(3-methylsulfinylpropylamino)pyridazin-3-one
CID 114442599
4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114443989
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007
4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one
CID 114436732
4-bromo-2-(2-hydroxyethyl)-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325980
4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one
CID 114440461
tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
CID 104933135
4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one
CID 106311115
5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432062
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one
CID 114434954
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-methylcyclohexyl)ethylamino]pyridazin-3-one
CID 114438524
3-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 106277890

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one (CID 114442593) is 4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one is CS(=O)CCCNc1cnn(CCO)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one?
The InChIKey is CLJGAACGRDTUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O3S/c1-18(17)6-2-3-12-8-7-13-14(4-5-15)10(16)9(8)11/h7,12,15H,2-6H2,1H3.
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one has a molecular weight of 338.23 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one is sourced from PubChem (CID 114442593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).