4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one

C13H18BrN3O2 — CID 114433350

IUPAC4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)C2CCCO2)c(Br)c1=O
InChIInChI=1S/C13H18BrN3O2/c1-3-6-17-13(18)12(14)10(8-15-17)16-9(2)11-5-4-7-19-11/h3,8-9,11,16H,1,4-7H2,2H3
InChIKeyZDBRKDAQBYYALA-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.17
Rot. Bonds5

About 4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114433350) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114433350
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(C)C2CCCO2)c(Br)c1=O
InChIInChI=1S/C13H18BrN3O2/c1-3-6-17-13(18)12(14)10(8-15-17)16-9(2)11-5-4-7-19-11/h3,8-9,11,16H,1,4-7H2,2H3
InChIKeyZDBRKDAQBYYALA-UHFFFAOYSA-N
XLogP2.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-ethyl-5-[1-(oxolan-2-yl)ethylamino]pyridazin-3-one
CID 114433364
4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114433366
4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114431484
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-enylpyridazin-3-one
CID 114440974
4-bromo-5-(1-methoxypropan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114432108
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439973
4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one
CID 106214190
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
4-bromo-5-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106350571
ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114435733
4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114435365

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one (CID 114433350) is 4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC(C)C2CCCO2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is ZDBRKDAQBYYALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-3-6-17-13(18)12(14)10(8-15-17)16-9(2)11-5-4-7-19-11/h3,8-9,11,16H,1,4-7H2,2H3.
What are the key properties of 4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 328.21 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114433350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).