4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one

C12H16ClN3O — CID 106214539

IUPAC4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one
SMILESC#CCCCCNc1cnn(CC)c(=O)c1Cl
InChIInChI=1S/C12H16ClN3O/c1-3-5-6-7-8-14-10-9-15-16(4-2)12(17)11(10)13/h1,9,14H,4-8H2,2H3
InChIKeyBECWPSNOVAICBA-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.13
Rot. Bonds6

About 4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one

4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one (PubChem CID 106214539) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one
PubChem CID106214539
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one
SMILESC#CCCCCNc1cnn(CC)c(=O)c1Cl
InChIInChI=1S/C12H16ClN3O/c1-3-5-6-7-8-14-10-9-15-16(4-2)12(17)11(10)13/h1,9,14H,4-8H2,2H3
InChIKeyBECWPSNOVAICBA-UHFFFAOYSA-N
XLogP2.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-ethyl-5-(5-methylhexylamino)pyridazin-3-one
CID 114440676
4-chloro-2-ethyl-5-(3-methylbutylamino)pyridazin-3-one
CID 114432236
2-butyl-4-chloro-5-(pentylamino)pyridazin-3-one
CID 114432168
5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114438445
4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one
CID 106214519
5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one
CID 114434960
5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438427
2-[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]-N-ethylethanesulfonamide
CID 106338048
4-[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]-N-cyclopropylbutanamide
CID 114440058
4-chloro-2-ethyl-5-(2-pyrrolidin-1-ylpropylamino)pyridazin-3-one
CID 114440604
5-(3-aminopropylamino)-2-butyl-4-chloropyridazin-3-one
CID 114444467
4-chloro-5-[4-(dimethylamino)butylamino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114436664

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one (CID 106214539) is 4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one is C#CCCCCNc1cnn(CC)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one?
The InChIKey is BECWPSNOVAICBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-3-5-6-7-8-14-10-9-15-16(4-2)12(17)11(10)13/h1,9,14H,4-8H2,2H3.
What are the key properties of 4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one?
4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one has a molecular weight of 253.73 g/mol, XLogP of 2.13, 6 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-5-ynylamino)pyridazin-3-one is sourced from PubChem (CID 106214539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).