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

C10H17BrN4O — CID 114444481

IUPAC5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCCCN)c(Br)c1=O
InChIInChI=1S/C10H17BrN4O/c1-7(2)15-10(16)9(11)8(6-14-15)13-5-3-4-12/h6-7,13H,3-5,12H2,1-2H3
InChIKeyFWQUORCLNTWKJE-UHFFFAOYSA-N
MW289.18 g/mol
LogP1.35
Rot. Bonds5

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

5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one (PubChem CID 114444481) has the molecular formula C10H17BrN4O and a molecular weight of 289.18 g/mol. Its IUPAC name is 5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
PubChem CID114444481
Molecular FormulaC10H17BrN4O
Molecular Weight289.18 g/mol
Exact Mass288.06
IUPAC Name5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCCCN)c(Br)c1=O
InChIInChI=1S/C10H17BrN4O/c1-7(2)15-10(16)9(11)8(6-14-15)13-5-3-4-12/h6-7,13H,3-5,12H2,1-2H3
InChIKeyFWQUORCLNTWKJE-UHFFFAOYSA-N
XLogP1.35
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 51.35
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-methoxybutylamino)-2-propan-2-ylpyridazin-3-one
CID 114436294
4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434481
4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440849
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
4-bromo-5-(3-morpholin-4-ylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114432947
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114434164
4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106326018
4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114431125
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 5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one (CID 114444481) is 5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCCCN)c(Br)c1=O.
What is the InChIKey of 5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one?
The InChIKey is FWQUORCLNTWKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4O/c1-7(2)15-10(16)9(11)8(6-14-15)13-5-3-4-12/h6-7,13H,3-5,12H2,1-2H3.
What are the key properties of 5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one?
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one has a molecular weight of 289.18 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114444481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).