2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one

C21H23Cl2N3O — CID 12004746

IUPAC2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccccc2Cl)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23Cl2N3O/c22-17-4-2-1-3-16(17)11-24-18-12-25-26(20(27)19(18)23)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,12-15,24H,5-11H2
InChIKeyPGZZJXASCJZTDT-UHFFFAOYSA-N
MW404.34 g/mol
LogP5.09
Rot. Bonds4

About 2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one

2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one (PubChem CID 12004746) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one
PubChem CID12004746
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC Name2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccccc2Cl)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23Cl2N3O/c22-17-4-2-1-3-16(17)11-24-18-12-25-26(20(27)19(18)23)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,12-15,24H,5-11H2
InChIKeyPGZZJXASCJZTDT-UHFFFAOYSA-N
XLogP5.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-Adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]-3-pyridazinone
CID 7416707
2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3(2H)-one
CID 12005051
2-(1-adamantyl)-4-chloro-5-[(2-chloro-4-fluorobenzyl)amino]pyridazin-3(2H)-one
CID 12005194
2-(1-adamantyl)-4-chloro-5-[(4-methylbenzyl)amino]pyridazin-3(2H)-one
CID 7474059
2-(Adamantan-1-YL)-4-chloro-5-[(3-chloro-4-fluorophenyl)amino]-2,3-dihydropyridazin-3-one
CID 7418199
N-{3-[4-(Benzylamino)-5-chloro-6-oxo-1,6-dihydropyridazin-1-YL]adamantan-1-YL}acetamide
CID 4886543
2-(Adamantan-1-YL)-4-chloro-5-[(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one
CID 7418050
2-(Adamantan-1-YL)-4-chloro-5-[(1-phenylethyl)amino]-2,3-dihydropyridazin-3-one
CID 20108653
2-(Adamantan-1-YL)-4-chloro-5-[(2-phenylpropyl)amino]-2,3-dihydropyridazin-3-one
CID 20108659
N-(3-{5-Chloro-6-oxo-4-[(1-phenylethyl)amino]-1,6-dihydropyridazin-1-YL}adamantan-1-YL)acetamide
CID 46248941
5-chloro-4-[(2-chlorophenyl)methylamino]-1H-pyridazin-6-one
CID 1675940
N-[(5R,7S)-3-[4-(benzylamino)-5-chloro-6-oxopyridazin-1-yl]-1-adamantyl]acetamide
CID 1834273

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one (CID 12004746) is 2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one is O=c1c(Cl)c(NCc2ccccc2Cl)cnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one?
The InChIKey is PGZZJXASCJZTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c22-17-4-2-1-3-16(17)11-24-18-12-25-26(20(27)19(18)23)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,12-15,24H,5-11H2.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one has a molecular weight of 404.34 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-chloro-5-[(2-chlorophenyl)methylamino]pyridazin-3-one is sourced from PubChem (CID 12004746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).