4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one

C15H16BrN3O — CID 114432615

IUPAC4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2ccc(C)cc2)c(Br)c1=O
InChIInChI=1S/C15H16BrN3O/c1-3-8-19-15(20)14(16)13(10-18-19)17-9-12-6-4-11(2)5-7-12/h3-7,10,17H,1,8-9H2,2H3
InChIKeyXSMHEQUVTGIDHN-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.11
Rot. Bonds5

About 4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114432615) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114432615
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2ccc(C)cc2)c(Br)c1=O
InChIInChI=1S/C15H16BrN3O/c1-3-8-19-15(20)14(16)13(10-18-19)17-9-12-6-4-11(2)5-7-12/h3-7,10,17H,1,8-9H2,2H3
InChIKeyXSMHEQUVTGIDHN-UHFFFAOYSA-N
XLogP3.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.11
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-5-[(4-chlorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114431095
4-bromo-5-[(2-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114433954
4-bromo-5-[(2-methoxy-4-pyridinyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437528
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437267
4-bromo-5-[[3-(hydroxymethyl)phenyl]methylamino]-2-prop-2-enylpyridazin-3-one
CID 107232117
4-bromo-5-[(3-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432811
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437359
4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114435198
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
4-bromo-5-[2-(ethylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444573

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one (CID 114432615) is 4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCc2ccc(C)cc2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is XSMHEQUVTGIDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-3-8-19-15(20)14(16)13(10-18-19)17-9-12-6-4-11(2)5-7-12/h3-7,10,17H,1,8-9H2,2H3.
What are the key properties of 4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 334.22 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114432615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).