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

C21H24ClN3O — CID 12005051

IUPAC2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccccc2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24ClN3O/c22-19-18(23-12-14-4-2-1-3-5-14)13-24-25(20(19)26)21-9-15-6-16(10-21)8-17(7-15)11-21/h1-5,13,15-17,23H,6-12H2
InChIKeyBAUGYTNLWFLJOT-UHFFFAOYSA-N
MW369.90 g/mol
LogP4.43
Rot. Bonds4

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

2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3-one (PubChem CID 12005051) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3-one
PubChem CID12005051
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccccc2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24ClN3O/c22-19-18(23-12-14-4-2-1-3-5-14)13-24-25(20(19)26)21-9-15-6-16(10-21)8-17(7-15)11-21/h1-5,13,15-17,23H,6-12H2
InChIKeyBAUGYTNLWFLJOT-UHFFFAOYSA-N
XLogP4.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 54.43
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-(benzylamino)-4-chloropyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3-one (CID 12005051) is 2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3-one is O=c1c(Cl)c(NCc2ccccc2)cnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3-one?
The InChIKey is BAUGYTNLWFLJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O/c22-19-18(23-12-14-4-2-1-3-5-14)13-24-25(20(19)26)21-9-15-6-16(10-21)8-17(7-15)11-21/h1-5,13,15-17,23H,6-12H2.
What are the key properties of 2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3-one?
2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3-one has a molecular weight of 369.90 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-(benzylamino)-4-chloropyridazin-3-one is sourced from PubChem (CID 12005051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).