4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one

C11H14BrN3O2 — CID 106231161

IUPAC4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one
SMILESC#CC(CC)Nc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C11H14BrN3O2/c1-3-8(4-2)14-9-7-13-15(5-6-16)11(17)10(9)12/h1,7-8,14,16H,4-6H2,2H3
InChIKeySJVLQBMKLIKDBP-UHFFFAOYSA-N
MW300.16 g/mol
LogP0.82
Rot. Bonds5

About 4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one

4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one (PubChem CID 106231161) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one
PubChem CID106231161
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one
SMILESC#CC(CC)Nc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C11H14BrN3O2/c1-3-8(4-2)14-9-7-13-15(5-6-16)11(17)10(9)12/h1,7-8,14,16H,4-6H2,2H3
InChIKeySJVLQBMKLIKDBP-UHFFFAOYSA-N
XLogP0.82
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 106231430
4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one
CID 114986022
4-bromo-5-[1-(2-chlorophenyl)ethylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114435807
4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866032
4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one
CID 114431621
4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114443545
4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one
CID 106115681
4-bromo-5-(1-hydroxypentan-3-ylamino)-2-methylpyridazin-3-one
CID 115644216
4-bromo-2-(2-hydroxyethyl)-5-(piperidin-1-ylamino)pyridazin-3-one
CID 114441055
2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide
CID 114441570
4-chloro-5-(1-hydroxybutan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114433179
4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one (CID 106231161) is 4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one is C#CC(CC)Nc1cnn(CCO)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one?
The InChIKey is SJVLQBMKLIKDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-3-8(4-2)14-9-7-13-15(5-6-16)11(17)10(9)12/h1,7-8,14,16H,4-6H2,2H3.
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one has a molecular weight of 300.16 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one is sourced from PubChem (CID 106231161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).