4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one

C13H13BrClN3O2 — CID 114432196

IUPAC4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCc2ccccc2Cl)cnn1CCO
InChIInChI=1S/C13H13BrClN3O2/c14-12-11(8-17-18(5-6-19)13(12)20)16-7-9-3-1-2-4-10(9)15/h1-4,8,16,19H,5-7H2
InChIKeyKEWMMXIHBQEGFX-UHFFFAOYSA-N
MW358.62 g/mol
LogP2.26
Rot. Bonds5

About 4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one

4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114432196) has the molecular formula C13H13BrClN3O2 and a molecular weight of 358.62 g/mol. Its IUPAC name is 4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114432196
Molecular FormulaC13H13BrClN3O2
Molecular Weight358.62 g/mol
Exact Mass356.99
IUPAC Name4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCc2ccccc2Cl)cnn1CCO
InChIInChI=1S/C13H13BrClN3O2/c14-12-11(8-17-18(5-6-19)13(12)20)16-7-9-3-1-2-4-10(9)15/h1-4,8,16,19H,5-7H2
InChIKeyKEWMMXIHBQEGFX-UHFFFAOYSA-N
XLogP2.26
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(2-chlorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432195
5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432062
4-bromo-5-[1-(2-chlorophenyl)ethylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114435807
4-bromo-5-[(5-bromothiophen-2-yl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434340
4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432816
5-[(2-amino-2-phenylethyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114444703
4-bromo-2-ethyl-5-[(2-ethylphenyl)methylamino]pyridazin-3-one
CID 114439016
4-bromo-2-(2-hydroxyethyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435163
4-bromo-2-(2-methoxyethyl)-5-[(2-methylphenyl)methylamino]pyridazin-3-one
CID 114433960
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one
CID 114434954
4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one
CID 114442593

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one (CID 114432196) is 4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one is O=c1c(Br)c(NCc2ccccc2Cl)cnn1CCO.
What is the InChIKey of 4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is KEWMMXIHBQEGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O2/c14-12-11(8-17-18(5-6-19)13(12)20)16-7-9-3-1-2-4-10(9)15/h1-4,8,16,19H,5-7H2.
What are the key properties of 4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 358.62 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114432196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).