5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one

C11H20N4O3S — CID 103223712

IUPAC5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one
SMILESCNCCNc1cnn(CCCS(C)(=O)=O)c(=O)c1
InChIInChI=1S/C11H20N4O3S/c1-12-4-5-13-10-8-11(16)15(14-9-10)6-3-7-19(2,17)18/h8-9,12-13H,3-7H2,1-2H3
InChIKeyHDMCAFBKZBBUNA-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.69
Rot. Bonds8

About 5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one

5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one (PubChem CID 103223712) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one
PubChem CID103223712
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Name5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one
SMILESCNCCNc1cnn(CCCS(C)(=O)=O)c(=O)c1
InChIInChI=1S/C11H20N4O3S/c1-12-4-5-13-10-8-11(16)15(14-9-10)6-3-7-19(2,17)18/h8-9,12-13H,3-7H2,1-2H3
InChIKeyHDMCAFBKZBBUNA-UHFFFAOYSA-N
XLogP-0.69
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one?
The IUPAC name of 5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one (CID 103223712) is 5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one.
What is the SMILES notation for 5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one?
The canonical SMILES for 5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one is CNCCNc1cnn(CCCS(C)(=O)=O)c(=O)c1.
What is the InChIKey of 5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one?
The InChIKey is HDMCAFBKZBBUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-12-4-5-13-10-8-11(16)15(14-9-10)6-3-7-19(2,17)18/h8-9,12-13H,3-7H2,1-2H3.
What are the key properties of 5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one?
5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one has a molecular weight of 288.37 g/mol, XLogP of -0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)ethylamino]-2-(3-methylsulfonylpropyl)pyridazin-3-one is sourced from PubChem (CID 103223712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).