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

C22H26ClN3O2 — CID 7411902

IUPAC2-(1-adamantyl)-4-chloro-5-(2-ethoxyanilino)pyridazin-3-one
SMILESCCOc1ccccc1Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C22H26ClN3O2/c1-2-28-19-6-4-3-5-17(19)25-18-13-24-26(21(27)20(18)23)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16,25H,2,7-12H2,1H3
InChIKeyAESPVYTZOURBKL-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.96
Rot. Bonds5

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

2-(1-adamantyl)-4-chloro-5-(2-ethoxyanilino)pyridazin-3-one (PubChem CID 7411902) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(2-ethoxyanilino)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(2-ethoxyanilino)pyridazin-3-one
PubChem CID7411902
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name2-(1-adamantyl)-4-chloro-5-(2-ethoxyanilino)pyridazin-3-one
SMILESCCOc1ccccc1Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C22H26ClN3O2/c1-2-28-19-6-4-3-5-17(19)25-18-13-24-26(21(27)20(18)23)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16,25H,2,7-12H2,1H3
InChIKeyAESPVYTZOURBKL-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

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Related Compounds

2-(Adamantan-1-YL)-4-chloro-5-[(2-methoxy-5-nitrophenyl)amino]-2,3-dihydropyridazin-3-one
CID 20108671
2-(3-{5-Chloro-4-[(2-methoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetic acid
CID 4972202
2-(Adamantan-1-YL)-4-chloro-5-[(4-ethoxyphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7372606
2-(Adamantan-1-YL)-4-chloro-5-[(4-methoxyphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7401971
2-(Adamantan-1-YL)-4-chloro-5-[(2,3-dihydro-1,4-benzodioxin-6-YL)amino]-2,3-dihydropyridazin-3-one
CID 7401988
2-(Adamantan-1-YL)-4-chloro-5-[(2-methoxyphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7401998
2-(Adamantan-1-YL)-4-chloro-5-[(3-methoxyphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7402037
2-(Adamantan-1-YL)-4-chloro-5-[(2,5-dimethoxyphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7402041
2-(Adamantan-1-YL)-4-chloro-5-[(2,4-dimethoxyphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7411899
2-(Adamantan-1-YL)-4-chloro-5-[(2-methoxy-5-methylphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7411904
2-(Adamantan-1-YL)-4-chloro-5-[(3,4-dimethoxyphenyl)amino]-2,3-dihydropyridazin-3-one
CID 7411925
3-{5-Chloro-4-[(4-ethoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 20108539

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-(2-ethoxyanilino)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(2-ethoxyanilino)pyridazin-3-one (CID 7411902) is 2-(1-adamantyl)-4-chloro-5-(2-ethoxyanilino)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(2-ethoxyanilino)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(2-ethoxyanilino)pyridazin-3-one is CCOc1ccccc1Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(2-ethoxyanilino)pyridazin-3-one?
The InChIKey is AESPVYTZOURBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-2-28-19-6-4-3-5-17(19)25-18-13-24-26(21(27)20(18)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-(2-ethoxyanilino)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(2-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-(2-ethoxyanilino)pyridazin-3-one is sourced from PubChem (CID 7411902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).