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

C21H24ClN3O2 — CID 7402037

IUPAC2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one
SMILESCOc1cccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)c1
InChIInChI=1S/C21H24ClN3O2/c1-27-17-4-2-3-16(8-17)24-18-12-23-25(20(26)19(18)22)21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,8,12-15,24H,5-7,9-11H2,1H3
InChIKeyJQEAOIRPSBJOBV-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.57
Rot. Bonds4

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

2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one (PubChem CID 7402037) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one
PubChem CID7402037
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one
SMILESCOc1cccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)c1
InChIInChI=1S/C21H24ClN3O2/c1-27-17-4-2-3-16(8-17)24-18-12-23-25(20(26)19(18)22)21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,8,12-15,24H,5-7,9-11H2,1H3
InChIKeyJQEAOIRPSBJOBV-UHFFFAOYSA-N
XLogP4.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)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

Related Compounds

2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one
CID 7372607
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
CID 7411922
(5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 2029765
2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6356638
2-[(5R,7R)-3-(4-anilino-5-chloro-6-oxopyridazin-1-yl)-1-adamantyl]acetic acid
CID 98169443
2-[(5S,7R)-3-[5-chloro-4-(naphthalen-2-ylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 27191182
(2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98192072
(2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 124766528
2-(1-adamantyl)-4-chloro-5-[[(1R,2R)-2-methylcyclohexyl]amino]pyridazin-3-one
CID 7474065
2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98113392
(2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid
CID 98190717
(5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 2038472

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one (CID 7402037) is 2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one is COc1cccc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)c1.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one?
The InChIKey is JQEAOIRPSBJOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-27-17-4-2-3-16(8-17)24-18-12-23-25(20(26)19(18)22)21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,8,12-15,24H,5-7,9-11H2,1H3.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one has a molecular weight of 385.90 g/mol, XLogP of 4.57, 4 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-(3-methoxyanilino)pyridazin-3-one is sourced from PubChem (CID 7402037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).