4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one

C12H18BrN5O3 — CID 114444058

IUPAC4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one
SMILESO=C(CNc1cnn(CCO)c(=O)c1Br)N1CCNCC1
InChIInChI=1S/C12H18BrN5O3/c13-11-9(7-16-18(5-6-19)12(11)21)15-8-10(20)17-3-1-14-2-4-17/h7,14-15,19H,1-6,8H2
InChIKeyHJLPXIZVFUKUGD-UHFFFAOYSA-N
MW360.21 g/mol
LogP-1.16
Rot. Bonds5

About 4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one

4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one (PubChem CID 114444058) has the molecular formula C12H18BrN5O3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one
PubChem CID114444058
Molecular FormulaC12H18BrN5O3
Molecular Weight360.21 g/mol
Exact Mass359.06
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one
SMILESO=C(CNc1cnn(CCO)c(=O)c1Br)N1CCNCC1
InChIInChI=1S/C12H18BrN5O3/c13-11-9(7-16-18(5-6-19)12(11)21)15-8-10(20)17-3-1-14-2-4-17/h7,14-15,19H,1-6,8H2
InChIKeyHJLPXIZVFUKUGD-UHFFFAOYSA-N
XLogP-1.16
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one with MolForge

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Related Compounds

3-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 106277890
5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 103353859
4-bromo-2-(2-hydroxyethyl)-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325980
4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one
CID 114445051
4-bromo-2-(2-hydroxyethyl)-5-(piperidin-1-ylamino)pyridazin-3-one
CID 114441055
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007
4-bromo-2-(2-hydroxyethyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435163
4-bromo-2-(2-hydroxyethyl)-5-(2-pyrrolidin-2-ylethylamino)pyridazin-3-one
CID 114794545
5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432062
4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one
CID 114444002
4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114443989
5-[(2-amino-2-phenylethyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114444703

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one (CID 114444058) is 4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one is O=C(CNc1cnn(CCO)c(=O)c1Br)N1CCNCC1.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one?
The InChIKey is HJLPXIZVFUKUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5O3/c13-11-9(7-16-18(5-6-19)12(11)21)15-8-10(20)17-3-1-14-2-4-17/h7,14-15,19H,1-6,8H2.
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one has a molecular weight of 360.21 g/mol, XLogP of -1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one is sourced from PubChem (CID 114444058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).