4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one

C12H16ClN3O — CID 114161493

IUPAC4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one
SMILESC#CC(CCC)Nc1cnn(CC)c(=O)c1Cl
InChIInChI=1S/C12H16ClN3O/c1-4-7-9(5-2)15-10-8-14-16(6-3)12(17)11(10)13/h2,8-9,15H,4,6-7H2,1,3H3
InChIKeyJHGTYURFQFESFT-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.13
Rot. Bonds5

About 4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one

4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one (PubChem CID 114161493) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one
PubChem CID114161493
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one
SMILESC#CC(CCC)Nc1cnn(CC)c(=O)c1Cl
InChIInChI=1S/C12H16ClN3O/c1-4-7-9(5-2)15-10-8-14-16(6-3)12(17)11(10)13/h2,8-9,15H,4,6-7H2,1,3H3
InChIKeyJHGTYURFQFESFT-UHFFFAOYSA-N
XLogP2.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-2-ethyl-5-(hex-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-chloro-2-ethyl-5-(1-hydroxypropan-2-ylamino)pyridazin-3-one
CID 114433216
4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 106231430
2-[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]propanamide
CID 114433471
4-chloro-2-ethyl-5-(3-methylbutylamino)pyridazin-3-one
CID 114432236
4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one
CID 106214539
4-chloro-5-(1-hydroxypentan-3-ylamino)-2-propylpyridazin-3-one
CID 114442887
4-chloro-2-ethyl-5-[1-(4-ethylphenyl)ethylamino]pyridazin-3-one
CID 114434311
4-chloro-5-(1-cyclohexylethylamino)-2-ethylpyridazin-3-one
CID 114437060
2-butyl-4-chloro-5-(propan-2-ylamino)pyridazin-3-one
CID 114431308
4-chloro-2-ethyl-5-(5-methylhexylamino)pyridazin-3-one
CID 114440676
4-chloro-5-(5-methylhexan-2-ylamino)-2-propylpyridazin-3-one
CID 114438256
4-chloro-2-ethyl-5-[1-(5-methylfuran-2-yl)ethylamino]pyridazin-3-one
CID 114434721

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one (CID 114161493) is 4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one is C#CC(CCC)Nc1cnn(CC)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one?
The InChIKey is JHGTYURFQFESFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-4-7-9(5-2)15-10-8-14-16(6-3)12(17)11(10)13/h2,8-9,15H,4,6-7H2,1,3H3.
What are the key properties of 4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one?
4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one has a molecular weight of 253.73 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one is sourced from PubChem (CID 114161493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).