2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one

C20H22ClN3O — CID 7411891

IUPAC2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one
SMILESO=c1c(Cl)c(Nc2ccccc2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H22ClN3O/c21-18-17(23-16-4-2-1-3-5-16)12-22-24(19(18)25)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15,23H,6-11H2
InChIKeyMHBLCWXLZOCDNU-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.57
Rot. Bonds3

About 2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one

2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one (PubChem CID 7411891) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one
PubChem CID7411891
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one
SMILESO=c1c(Cl)c(Nc2ccccc2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H22ClN3O/c21-18-17(23-16-4-2-1-3-5-16)12-22-24(19(18)25)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15,23H,6-11H2
InChIKeyMHBLCWXLZOCDNU-UHFFFAOYSA-N
XLogP4.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one (CID 7411891) is 2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one is O=c1c(Cl)c(Nc2ccccc2)cnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one?
The InChIKey is MHBLCWXLZOCDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c21-18-17(23-16-4-2-1-3-5-16)12-22-24(19(18)25)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15,23H,6-11H2.
What are the key properties of 2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one?
2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one has a molecular weight of 355.87 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-anilino-4-chloropyridazin-3-one is sourced from PubChem (CID 7411891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).