4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one

C12H18BrN3O — CID 114437359

IUPAC4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(C)CC)c(Br)c1=O
InChIInChI=1S/C12H18BrN3O/c1-4-6-16-12(17)11(13)10(8-15-16)14-7-9(3)5-2/h4,8-9,14H,1,5-7H2,2-3H3
InChIKeySEARVYQKSGOEJP-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.65
Rot. Bonds6

About 4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one

4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one (PubChem CID 114437359) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
PubChem CID114437359
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(C)CC)c(Br)c1=O
InChIInChI=1S/C12H18BrN3O/c1-4-6-16-12(17)11(13)10(8-15-16)14-7-9(3)5-2/h4,8-9,14H,1,5-7H2,2-3H3
InChIKeySEARVYQKSGOEJP-UHFFFAOYSA-N
XLogP2.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439771
4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114431484
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
4-bromo-5-(3-hydroxybutylamino)-2-prop-2-enylpyridazin-3-one
CID 114439102
4-bromo-5-[2-(ethylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444573
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432615
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114446868
4-bromo-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-prop-2-enylpyridazin-3-one
CID 106257748
2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide
CID 114441577

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one (CID 114437359) is 4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCC(C)CC)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one?
The InChIKey is SEARVYQKSGOEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-4-6-16-12(17)11(13)10(8-15-16)14-7-9(3)5-2/h4,8-9,14H,1,5-7H2,2-3H3.
What are the key properties of 4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one?
4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one has a molecular weight of 300.20 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114437359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).