4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one

C12H18BrN3O — CID 114156177

IUPAC4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCC=C(C)C)c(Br)c1=O
InChIInChI=1S/C12H18BrN3O/c1-4-7-16-12(17)11(13)10(8-15-16)14-6-5-9(2)3/h5,8,14H,4,6-7H2,1-3H3
InChIKeyOWAXELIEXIKBLQ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.79
Rot. Bonds5

About 4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one

4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one (PubChem CID 114156177) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one
PubChem CID114156177
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCC=C(C)C)c(Br)c1=O
InChIInChI=1S/C12H18BrN3O/c1-4-7-16-12(17)11(13)10(8-15-16)14-6-5-9(2)3/h5,8,14H,4,6-7H2,1-3H3
InChIKeyOWAXELIEXIKBLQ-UHFFFAOYSA-N
XLogP2.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-propyl-5-[2-(propylamino)ethylamino]pyridazin-3-one
CID 114444606
4-bromo-5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-propylpyridazin-3-one
CID 114436154
5-[(2-amino-2-ethylbutyl)amino]-4-bromo-2-propylpyridazin-3-one
CID 114446777
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436551
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N,N-dimethylpropanamide
CID 114434105
4-bromo-5-[(3-hydroxycyclopentyl)methylamino]-2-propylpyridazin-3-one
CID 106136679
4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one
CID 114435162
4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one
CID 114442028
4-bromo-5-[2-(4-hydroxyphenyl)ethylamino]-2-propylpyridazin-3-one
CID 114434953
4-bromo-5-(2-ethoxypropylamino)-2-propylpyridazin-3-one
CID 114442219
4-bromo-5-(2-piperidin-1-ylethylamino)-2-propylpyridazin-3-one
CID 114436057
N-[1-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 114438200

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one (CID 114156177) is 4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one is CCCn1ncc(NCC=C(C)C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one?
The InChIKey is OWAXELIEXIKBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-4-7-16-12(17)11(13)10(8-15-16)14-6-5-9(2)3/h5,8,14H,4,6-7H2,1-3H3.
What are the key properties of 4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one?
4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one has a molecular weight of 300.20 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-methylbut-2-enylamino)-2-propylpyridazin-3-one is sourced from PubChem (CID 114156177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).