2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one

C14H16BrFN4O — CID 103223694

IUPAC2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
SMILESCNCCNc1cnn(Cc2cccc(F)c2Br)c(=O)c1
InChIInChI=1S/C14H16BrFN4O/c1-17-5-6-18-11-7-13(21)20(19-8-11)9-10-3-2-4-12(16)14(10)15/h2-4,7-8,17-18H,5-6,9H2,1H3
InChIKeyDRZAFKJUXHWJJK-UHFFFAOYSA-N
MW355.21 g/mol
LogP1.82
Rot. Bonds6

About 2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one

2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one (PubChem CID 103223694) has the molecular formula C14H16BrFN4O and a molecular weight of 355.21 g/mol. Its IUPAC name is 2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
PubChem CID103223694
Molecular FormulaC14H16BrFN4O
Molecular Weight355.21 g/mol
Exact Mass354.05
IUPAC Name2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
SMILESCNCCNc1cnn(Cc2cccc(F)c2Br)c(=O)c1
InChIInChI=1S/C14H16BrFN4O/c1-17-5-6-18-11-7-13(21)20(19-8-11)9-10-3-2-4-12(16)14(10)15/h2-4,7-8,17-18H,5-6,9H2,1H3
InChIKeyDRZAFKJUXHWJJK-UHFFFAOYSA-N
XLogP1.82
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 103223567
2-[(2-bromo-3-fluorophenyl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218695
2-[(4-bromo-2-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 103223623
2-[[4-[2-(methylamino)ethylamino]-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 103223592
2-[(2-bromo-3-fluorophenyl)methyl]-5-(cyclobutylamino)pyridazin-3-one
CID 103220665
2-[(3,4-difluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 103223667
2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 103223620
2-[(2-fluorophenyl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218493
2-[(3-chloro-4-pyridinyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 103223550
2-[(3-chloro-4-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 103223669
2-[(2-methylphenyl)methyl]-5-(propylamino)pyridazin-3-one
CID 103220104
5-[2-(methylamino)ethylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 103223530

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one?
The IUPAC name of 2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one (CID 103223694) is 2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one.
What is the SMILES notation for 2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one?
The canonical SMILES for 2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one is CNCCNc1cnn(Cc2cccc(F)c2Br)c(=O)c1.
What is the InChIKey of 2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one?
The InChIKey is DRZAFKJUXHWJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4O/c1-17-5-6-18-11-7-13(21)20(19-8-11)9-10-3-2-4-12(16)14(10)15/h2-4,7-8,17-18H,5-6,9H2,1H3.
What are the key properties of 2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one?
2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one has a molecular weight of 355.21 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one is sourced from PubChem (CID 103223694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).