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

C20H21ClFN3O — CID 46248801

IUPAC2-(1-adamantyl)-4-chloro-5-(4-fluoroanilino)pyridazin-3-one
SMILESO=c1c(Cl)c(Nc2ccc(F)cc2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21ClFN3O/c21-18-17(24-16-3-1-15(22)2-4-16)11-23-25(19(18)26)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,11-14,24H,5-10H2
InChIKeyALXANDWBQIKCSO-UHFFFAOYSA-N
MW373.86 g/mol
LogP4.70
Rot. Bonds3

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

2-(1-adamantyl)-4-chloro-5-(4-fluoroanilino)pyridazin-3-one (PubChem CID 46248801) has the molecular formula C20H21ClFN3O and a molecular weight of 373.86 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(4-fluoroanilino)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(4-fluoroanilino)pyridazin-3-one
PubChem CID46248801
Molecular FormulaC20H21ClFN3O
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC Name2-(1-adamantyl)-4-chloro-5-(4-fluoroanilino)pyridazin-3-one
SMILESO=c1c(Cl)c(Nc2ccc(F)cc2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21ClFN3O/c21-18-17(24-16-3-1-15(22)2-4-16)11-23-25(19(18)26)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,11-14,24H,5-10H2
InChIKeyALXANDWBQIKCSO-UHFFFAOYSA-N
XLogP4.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Adamantan-1-YL)-4-chloro-5-(4-phenylpiperazin-1-YL)-2,3-dihydropyridazin-3-one
CID 4886580
2-Adamantan-1-yl-4-chloro-5-[4-(4-fluoro-phenyl)-piperazin-1-yl]-2H-pyridazin-3-one
CID 4888078
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-[(4-methylbenzyl)amino]pyridazin-3(2H)-one
CID 7474059
4-Chloro-5-(4-fluoroanilino)-2-phenylpyridazin-3-one
CID 8119950
4-Chloro-2-phenyl-5-[(2-phenylethyl)amino]-2-hydropyridazin-3-one
CID 722591
3-{5-Chloro-4-[(2,4-difluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 2030719
3-{5-Chloro-4-[(3-fluorophenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-1-carboxylic acid
CID 7416525
2-(Adamantan-1-YL)-4-chloro-5-[(3-fluorophenyl)amino]-2,3-dihydropyridazin-3-one
CID 7416527
N-{3-[5-chloro-4-[(4-fluorophenyl)amino]-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetamide
CID 46248915
(5S,7R)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 2030718

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-(4-fluoroanilino)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(4-fluoroanilino)pyridazin-3-one (CID 46248801) is 2-(1-adamantyl)-4-chloro-5-(4-fluoroanilino)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(4-fluoroanilino)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(4-fluoroanilino)pyridazin-3-one is O=c1c(Cl)c(Nc2ccc(F)cc2)cnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(4-fluoroanilino)pyridazin-3-one?
The InChIKey is ALXANDWBQIKCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O/c21-18-17(24-16-3-1-15(22)2-4-16)11-23-25(19(18)26)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,11-14,24H,5-10H2.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-(4-fluoroanilino)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(4-fluoroanilino)pyridazin-3-one has a molecular weight of 373.86 g/mol, XLogP of 4.70, 3 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-fluoroanilino)pyridazin-3-one is sourced from PubChem (CID 46248801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).