2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one

C22H26ClN3O2 — CID 7372606

IUPAC2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one
SMILESCCOc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C22H26ClN3O2/c1-2-28-18-5-3-17(4-6-18)25-19-13-24-26(21(27)20(19)23)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16,25H,2,7-12H2,1H3
InChIKeySWQXOFNUMHAZMD-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.96
Rot. Bonds5

About 2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one

2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one (PubChem CID 7372606) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one
PubChem CID7372606
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one
SMILESCCOc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C22H26ClN3O2/c1-2-28-18-5-3-17(4-6-18)25-19-13-24-26(21(27)20(19)23)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16,25H,2,7-12H2,1H3
InChIKeySWQXOFNUMHAZMD-UHFFFAOYSA-N
XLogP4.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one (CID 7372606) is 2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one is CCOc1ccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one?
The InChIKey is SWQXOFNUMHAZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-2-28-18-5-3-17(4-6-18)25-19-13-24-26(21(27)20(19)23)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16,25H,2,7-12H2,1H3.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one has a molecular weight of 399.92 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-chloro-5-(4-ethoxyanilino)pyridazin-3-one is sourced from PubChem (CID 7372606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).