4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one

C13H18BrN3O — CID 106214519

IUPAC4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one
SMILESC#CCCCCNc1cnn(CCC)c(=O)c1Br
InChIInChI=1S/C13H18BrN3O/c1-3-5-6-7-8-15-11-10-16-17(9-4-2)13(18)12(11)14/h1,10,15H,4-9H2,2H3
InChIKeySZXKSUWLUAVFQY-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.63
Rot. Bonds7

About 4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one

4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one (PubChem CID 106214519) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one
PubChem CID106214519
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one
SMILESC#CCCCCNc1cnn(CCC)c(=O)c1Br
InChIInChI=1S/C13H18BrN3O/c1-3-5-6-7-8-15-11-10-16-17(9-4-2)13(18)12(11)14/h1,10,15H,4-9H2,2H3
InChIKeySZXKSUWLUAVFQY-UHFFFAOYSA-N
XLogP2.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.63
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-bromo-2-propyl-5-(2-prop-2-ynylsulfanylethylamino)pyridazin-3-one
CID 114187896
4-bromo-2-propyl-5-[2-(propylamino)ethylamino]pyridazin-3-one
CID 114444606
4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106222606
N-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propyl]methanesulfonamide
CID 106337187
4-bromo-5-(2-piperidin-1-ylethylamino)-2-propylpyridazin-3-one
CID 114436057
4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one
CID 106311115
4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one
CID 115625317
4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one
CID 106214539
5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079
4-bromo-2-butyl-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443259
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N,N-dimethylpropanamide
CID 114434105
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436551

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one (CID 106214519) is 4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one is C#CCCCCNc1cnn(CCC)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one?
The InChIKey is SZXKSUWLUAVFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-3-5-6-7-8-15-11-10-16-17(9-4-2)13(18)12(11)14/h1,10,15H,4-9H2,2H3.
What are the key properties of 4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one?
4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one has a molecular weight of 312.21 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(hex-5-ynylamino)-2-propylpyridazin-3-one is sourced from PubChem (CID 106214519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).