4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one

C15H15BrClN3O — CID 114435198

IUPAC4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCc2ccc(Cl)cc2)c(Br)c1=O
InChIInChI=1S/C15H15BrClN3O/c1-2-9-20-15(21)14(16)13(10-19-20)18-8-7-11-3-5-12(17)6-4-11/h2-6,10,18H,1,7-9H2
InChIKeyLVVGCBOIUALUIB-UHFFFAOYSA-N
MW368.66 g/mol
LogP3.50
Rot. Bonds6

About 4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114435198) has the molecular formula C15H15BrClN3O and a molecular weight of 368.66 g/mol. Its IUPAC name is 4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114435198
Molecular FormulaC15H15BrClN3O
Molecular Weight368.66 g/mol
Exact Mass367.01
IUPAC Name4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCCc2ccc(Cl)cc2)c(Br)c1=O
InChIInChI=1S/C15H15BrClN3O/c1-2-9-20-15(21)14(16)13(10-19-20)18-8-7-11-3-5-12(17)6-4-11/h2-6,10,18H,1,7-9H2
InChIKeyLVVGCBOIUALUIB-UHFFFAOYSA-N
XLogP3.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 53.50
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-(3-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114433588
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437267
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-chloro-5-[2-(4-fluorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114432093
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
4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114439378
4-bromo-5-[2-(ethylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444573
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-chloro-2-prop-2-enyl-5-(2-thiophen-3-ylethylamino)pyridazin-3-one
CID 114435540

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one (CID 114435198) is 4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCCc2ccc(Cl)cc2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is LVVGCBOIUALUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O/c1-2-9-20-15(21)14(16)13(10-19-20)18-8-7-11-3-5-12(17)6-4-11/h2-6,10,18H,1,7-9H2.
What are the key properties of 4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 368.66 g/mol, XLogP of 3.50, 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-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114435198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).