4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one

C13H22ClN3O2 — CID 114432647

IUPAC4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one
SMILESCCOCCCNc1cnn(CC(C)C)c(=O)c1Cl
InChIInChI=1S/C13H22ClN3O2/c1-4-19-7-5-6-15-11-8-16-17(9-10(2)3)13(18)12(11)14/h8,10,15H,4-7,9H2,1-3H3
InChIKeyNCCPJYQXROLECS-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.39
Rot. Bonds8

About 4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one

4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one (PubChem CID 114432647) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one
PubChem CID114432647
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one
SMILESCCOCCCNc1cnn(CC(C)C)c(=O)c1Cl
InChIInChI=1S/C13H22ClN3O2/c1-4-19-7-5-6-15-11-8-16-17(9-10(2)3)13(18)12(11)14/h8,10,15H,4-7,9H2,1-3H3
InChIKeyNCCPJYQXROLECS-UHFFFAOYSA-N
XLogP2.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one (CID 114432647) is 4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one is CCOCCCNc1cnn(CC(C)C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one?
The InChIKey is NCCPJYQXROLECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-4-19-7-5-6-15-11-8-16-17(9-10(2)3)13(18)12(11)14/h8,10,15H,4-7,9H2,1-3H3.
What are the key properties of 4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one?
4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one has a molecular weight of 287.79 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one is sourced from PubChem (CID 114432647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).