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

C22H26ClN3O — CID 7418050

IUPAC2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCCc2ccccc2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26ClN3O/c23-20-19(24-7-6-15-4-2-1-3-5-15)14-25-26(21(20)27)22-11-16-8-17(12-22)10-18(9-16)13-22/h1-5,14,16-18,24H,6-13H2
InChIKeyOLGCKMFAYIEKBN-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.48
Rot. Bonds5

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

2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one (PubChem CID 7418050) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one
PubChem CID7418050
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCCc2ccccc2)cnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26ClN3O/c23-20-19(24-7-6-15-4-2-1-3-5-15)14-25-26(21(20)27)22-11-16-8-17(12-22)10-18(9-16)13-22/h1-5,14,16-18,24H,6-13H2
InChIKeyOLGCKMFAYIEKBN-UHFFFAOYSA-N
XLogP4.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.48
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-(2-phenylethylamino)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one (CID 7418050) is 2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one is O=c1c(Cl)c(NCCc2ccccc2)cnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one?
The InChIKey is OLGCKMFAYIEKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O/c23-20-19(24-7-6-15-4-2-1-3-5-15)14-25-26(21(20)27)22-11-16-8-17(12-22)10-18(9-16)13-22/h1-5,14,16-18,24H,6-13H2.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one has a molecular weight of 383.92 g/mol, XLogP of 4.48, 5 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-(2-phenylethylamino)pyridazin-3-one is sourced from PubChem (CID 7418050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).