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

C17H24ClN3O — CID 6622978

IUPAC2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one
SMILESCC(C)Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C17H24ClN3O/c1-10(2)20-14-9-19-21(16(22)15(14)18)17-6-11-3-12(7-17)5-13(4-11)8-17/h9-13,20H,3-8H2,1-2H3
InChIKeyWGYXWBBXRRLYMJ-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.64
Rot. Bonds3

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

2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one (PubChem CID 6622978) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one
PubChem CID6622978
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one
SMILESCC(C)Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C17H24ClN3O/c1-10(2)20-14-9-19-21(16(22)15(14)18)17-6-11-3-12(7-17)5-13(4-11)8-17/h9-13,20H,3-8H2,1-2H3
InChIKeyWGYXWBBXRRLYMJ-UHFFFAOYSA-N
XLogP3.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one (CID 6622978) is 2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one is CC(C)Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one?
The InChIKey is WGYXWBBXRRLYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-10(2)20-14-9-19-21(16(22)15(14)18)17-6-11-3-12(7-17)5-13(4-11)8-17/h9-13,20H,3-8H2,1-2H3.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one has a molecular weight of 321.85 g/mol, XLogP of 3.64, 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-(propan-2-ylamino)pyridazin-3-one is sourced from PubChem (CID 6622978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).