4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one

C13H21BrN4O2 — CID 114445051

IUPAC4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one
SMILESO=c1c(Br)c(NCCC2CCCNC2)cnn1CCO
InChIInChI=1S/C13H21BrN4O2/c14-12-11(9-17-18(6-7-19)13(12)20)16-5-3-10-2-1-4-15-8-10/h9-10,15-16,19H,1-8H2
InChIKeyUORMVGGKVGKZOW-UHFFFAOYSA-N
MW345.24 g/mol
LogP0.80
Rot. Bonds6

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

4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one (PubChem CID 114445051) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one
PubChem CID114445051
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one
SMILESO=c1c(Br)c(NCCC2CCCNC2)cnn1CCO
InChIInChI=1S/C13H21BrN4O2/c14-12-11(9-17-18(6-7-19)13(12)20)16-5-3-10-2-1-4-15-8-10/h9-10,15-16,19H,1-8H2
InChIKeyUORMVGGKVGKZOW-UHFFFAOYSA-N
XLogP0.80
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(2-methylpropyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one
CID 114445044
4-bromo-2-(2-hydroxyethyl)-5-(2-pyrrolidin-2-ylethylamino)pyridazin-3-one
CID 114794545
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-methylcyclohexyl)ethylamino]pyridazin-3-one
CID 114438524
4-bromo-2-ethyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445059
4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445066
4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445060
4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114443989
4-chloro-5-(2-cyclohexylethylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434041
4-bromo-5-(2-cyclopropylethylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114439471
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007
4-bromo-2-butyl-5-(pyrrolidin-3-ylmethylamino)pyridazin-3-one
CID 114446545
4-chloro-2-(2-hydroxyethyl)-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]pyridazin-3-one
CID 104973221

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one (CID 114445051) is 4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one is O=c1c(Br)c(NCCC2CCCNC2)cnn1CCO.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one?
The InChIKey is UORMVGGKVGKZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c14-12-11(9-17-18(6-7-19)13(12)20)16-5-3-10-2-1-4-15-8-10/h9-10,15-16,19H,1-8H2.
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one has a molecular weight of 345.24 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one is sourced from PubChem (CID 114445051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).