4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one

C11H14BrN3O2 — CID 114443545

IUPAC4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
SMILESC#CC(C)Nc1cnn(CCOC)c(=O)c1Br
InChIInChI=1S/C11H14BrN3O2/c1-4-8(2)14-9-7-13-15(5-6-17-3)11(16)10(9)12/h1,7-8,14H,5-6H2,2-3H3
InChIKeyJWFJCXXYULFIBH-UHFFFAOYSA-N
MW300.16 g/mol
LogP1.09
Rot. Bonds5

About 4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one

4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 114443545) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID114443545
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
SMILESC#CC(C)Nc1cnn(CCOC)c(=O)c1Br
InChIInChI=1S/C11H14BrN3O2/c1-4-8(2)14-9-7-13-15(5-6-17-3)11(16)10(9)12/h1,7-8,14H,5-6H2,2-3H3
InChIKeyJWFJCXXYULFIBH-UHFFFAOYSA-N
XLogP1.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)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-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439982
2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylpropanamide
CID 114435402
4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 114442483
4-bromo-2-(2-methoxyethyl)-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridazin-3-one
CID 114438798
4-bromo-2-(2-methoxyethyl)-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913926
5-(1-aminohexan-2-ylamino)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114446563
4-bromo-2-(2-methoxyethyl)-5-(1-thiophen-3-ylpropan-2-ylamino)pyridazin-3-one
CID 114435565
4-bromo-5-(2-cyclopropylpropylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114442181
methyl 2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]acetate
CID 114432347
4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one
CID 114443473
4-bromo-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)amino]pyridazin-3-one
CID 114433463

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one (CID 114443545) is 4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one is C#CC(C)Nc1cnn(CCOC)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is JWFJCXXYULFIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-4-8(2)14-9-7-13-15(5-6-17-3)11(16)10(9)12/h1,7-8,14H,5-6H2,2-3H3.
What are the key properties of 4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one?
4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 300.16 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 114443545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).