4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one

C11H18BrN3O3S — CID 114434481

IUPAC4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCCCS(C)(=O)=O)c(Br)c1=O
InChIInChI=1S/C11H18BrN3O3S/c1-8(2)15-11(16)10(12)9(7-14-15)13-5-4-6-19(3,17)18/h7-8,13H,4-6H2,1-3H3
InChIKeyNRJLJGSSWDJAOH-UHFFFAOYSA-N
MW352.25 g/mol
LogP1.43
Rot. Bonds6

About 4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one

4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one (PubChem CID 114434481) has the molecular formula C11H18BrN3O3S and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one
PubChem CID114434481
Molecular FormulaC11H18BrN3O3S
Molecular Weight352.25 g/mol
Exact Mass351.03
IUPAC Name4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCCCS(C)(=O)=O)c(Br)c1=O
InChIInChI=1S/C11H18BrN3O3S/c1-8(2)15-11(16)10(12)9(7-14-15)13-5-4-6-19(3,17)18/h7-8,13H,4-6H2,1-3H3
InChIKeyNRJLJGSSWDJAOH-UHFFFAOYSA-N
XLogP1.43
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
4-bromo-5-(4-methoxybutylamino)-2-propan-2-ylpyridazin-3-one
CID 114436294
4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440849
4-bromo-5-(3-morpholin-4-ylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114432947
N-[1-[(5-bromo-6-oxo-1-propan-2-ylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 114438205
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114434164
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106326018
4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114437453
4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438165

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one (CID 114434481) is 4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCCCS(C)(=O)=O)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one?
The InChIKey is NRJLJGSSWDJAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O3S/c1-8(2)15-11(16)10(12)9(7-14-15)13-5-4-6-19(3,17)18/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one?
4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one has a molecular weight of 352.25 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114434481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).