5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one

C13H14BrN3O2 — CID 114432062

IUPAC5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCc2ccccc2)cnn1CCO
InChIInChI=1S/C13H14BrN3O2/c14-12-11(9-16-17(6-7-18)13(12)19)15-8-10-4-2-1-3-5-10/h1-5,9,15,18H,6-8H2
InChIKeyNKBBPCXBGUDUNQ-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.61
Rot. Bonds5

About 5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one

5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114432062) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114432062
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCc2ccccc2)cnn1CCO
InChIInChI=1S/C13H14BrN3O2/c14-12-11(9-16-17(6-7-18)13(12)19)15-8-10-4-2-1-3-5-10/h1-5,9,15,18H,6-8H2
InChIKeyNKBBPCXBGUDUNQ-UHFFFAOYSA-N
XLogP1.61
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432816
4-bromo-5-[(2-chlorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432196
4-bromo-2-(2-hydroxyethyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435163
5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432047
5-[(2-amino-2-phenylethyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114444703
5-(benzylamino)-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432064
4-bromo-5-[(5-bromothiophen-2-yl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434340
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one
CID 114434954
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007
5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 103353859
4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one
CID 114442593
4-bromo-5-[(3-fluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432815

Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one (CID 114432062) is 5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one is O=c1c(Br)c(NCc2ccccc2)cnn1CCO.
What is the InChIKey of 5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is NKBBPCXBGUDUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c14-12-11(9-16-17(6-7-18)13(12)19)15-8-10-4-2-1-3-5-10/h1-5,9,15,18H,6-8H2.
What are the key properties of 5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 324.18 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114432062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).