4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one

C10H14BrN3O2 — CID 114442007

IUPAC4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
SMILESC=CCCNc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C10H14BrN3O2/c1-2-3-4-12-8-7-13-14(5-6-15)10(16)9(8)11/h2,7,12,15H,1,3-6H2
InChIKeyCBPFSDCBBJJPSM-UHFFFAOYSA-N
MW288.15 g/mol
LogP0.99
Rot. Bonds6

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

4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114442007) has the molecular formula C10H14BrN3O2 and a molecular weight of 288.15 g/mol. Its IUPAC name is 4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114442007
Molecular FormulaC10H14BrN3O2
Molecular Weight288.15 g/mol
Exact Mass287.03
IUPAC Name4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
SMILESC=CCCNc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C10H14BrN3O2/c1-2-3-4-12-8-7-13-14(5-6-15)10(16)9(8)11/h2,7,12,15H,1,3-6H2
InChIKeyCBPFSDCBBJJPSM-UHFFFAOYSA-N
XLogP0.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
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
4-bromo-2-(2-hydroxyethyl)-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325980
4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114443989
4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one
CID 114440461
tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
CID 104933135
5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432062
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-methylcyclohexyl)ethylamino]pyridazin-3-one
CID 114438524
3-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 106277890
4-bromo-2-(2-hydroxyethyl)-5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridazin-3-one
CID 106418516
4-bromo-5-[(5-bromothiophen-2-yl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434340

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one (CID 114442007) is 4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one is C=CCCNc1cnn(CCO)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is CBPFSDCBBJJPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2/c1-2-3-4-12-8-7-13-14(5-6-15)10(16)9(8)11/h2,7,12,15H,1,3-6H2.
What are the key properties of 4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one?
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 288.15 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114442007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).