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

C21H23ClFN3O — CID 7416707

IUPAC2-(1-adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc(F)cc2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23ClFN3O/c22-19-18(24-11-13-1-3-17(23)4-2-13)12-25-26(20(19)27)21-8-14-5-15(9-21)7-16(6-14)10-21/h1-4,12,14-16,24H,5-11H2
InChIKeyANRSIGUDHUBZOA-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.57
Rot. Bonds4

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

2-(1-adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one (PubChem CID 7416707) has the molecular formula C21H23ClFN3O and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one
PubChem CID7416707
Molecular FormulaC21H23ClFN3O
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC Name2-(1-adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc(F)cc2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23ClFN3O/c22-19-18(24-11-13-1-3-17(23)4-2-13)12-25-26(20(19)27)21-8-14-5-15(9-21)7-16(6-14)10-21/h1-4,12,14-16,24H,5-11H2
InChIKeyANRSIGUDHUBZOA-UHFFFAOYSA-N
XLogP4.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-adamantyl)-4-chloro-5-[(2-chlorobenzyl)amino]pyridazin-3(2H)-one
CID 12004746
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-Tert-butyl-5-[(4-tert-butylphenyl)methylamino]-4-chloropyridazin-3-one
CID 24864464
4-Chloro-5-{[(4-fluorophenyl)methyl]amino}-2-methyl-2,3-dihydropyridazin-3-one
CID 33287028
3-(5-Chloro-4-{[(4-fluorophenyl)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-1-carboxylic acid
CID 4972320
5-(benzylamino)-2-(tert-butyl)-4-chloropyridazin-3(2H)-one
CID 13853847
4-Chloro-5-[1-(4-fluorophenyl)ethylamino]-2-methylpyridazin-3-one
CID 45868576
4-Chloro-5-[(3-fluorophenyl)methylamino]-2-methylpyridazin-3-one
CID 45882525
2-(Adamantan-1-YL)-4-chloro-5-[(3-fluorophenyl)amino]-2,3-dihydropyridazin-3-one
CID 7416527
2-(Adamantan-1-YL)-4-chloro-5-[(4-fluorophenyl)amino]-2,3-dihydropyridazin-3-one
CID 46248801

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one (CID 7416707) is 2-(1-adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one is O=c1c(Cl)c(NCc2ccc(F)cc2)cnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one?
The InChIKey is ANRSIGUDHUBZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O/c22-19-18(24-11-13-1-3-17(23)4-2-13)12-25-26(20(19)27)21-8-14-5-15(9-21)7-16(6-14)10-21/h1-4,12,14-16,24H,5-11H2.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one has a molecular weight of 387.89 g/mol, XLogP of 4.57, 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-[(4-fluorophenyl)methylamino]pyridazin-3-one is sourced from PubChem (CID 7416707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).