2-(1-adamantyl)-4-chloro-5-[(4-methylphenyl)methylamino]pyridazin-3-one

C22H26ClN3O — CID 7474059

IUPAC2-(1-adamantyl)-4-chloro-5-[(4-methylphenyl)methylamino]pyridazin-3-one
SMILESCc1ccc(CNc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C22H26ClN3O/c1-14-2-4-15(5-3-14)12-24-19-13-25-26(21(27)20(19)23)22-9-16-6-17(10-22)8-18(7-16)11-22/h2-5,13,16-18,24H,6-12H2,1H3
InChIKeyMHUHKDJQYTYZAC-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.74
Rot. Bonds4

About 2-(1-adamantyl)-4-chloro-5-[(4-methylphenyl)methylamino]pyridazin-3-one

2-(1-adamantyl)-4-chloro-5-[(4-methylphenyl)methylamino]pyridazin-3-one (PubChem CID 7474059) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-[(4-methylphenyl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-[(4-methylphenyl)methylamino]pyridazin-3-one
PubChem CID7474059
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name2-(1-adamantyl)-4-chloro-5-[(4-methylphenyl)methylamino]pyridazin-3-one
SMILESCc1ccc(CNc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIInChI=1S/C22H26ClN3O/c1-14-2-4-15(5-3-14)12-24-19-13-25-26(21(27)20(19)23)22-9-16-6-17(10-22)8-18(7-16)11-22/h2-5,13,16-18,24H,6-12H2,1H3
InChIKeyMHUHKDJQYTYZAC-UHFFFAOYSA-N
XLogP4.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.74
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-[(4-methylphenyl)methylamino]pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-[(4-methylphenyl)methylamino]pyridazin-3-one (CID 7474059) is 2-(1-adamantyl)-4-chloro-5-[(4-methylphenyl)methylamino]pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-[(4-methylphenyl)methylamino]pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-[(4-methylphenyl)methylamino]pyridazin-3-one is Cc1ccc(CNc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-[(4-methylphenyl)methylamino]pyridazin-3-one?
The InChIKey is MHUHKDJQYTYZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-14-2-4-15(5-3-14)12-24-19-13-25-26(21(27)20(19)23)22-9-16-6-17(10-22)8-18(7-16)11-22/h2-5,13,16-18,24H,6-12H2,1H3.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-[(4-methylphenyl)methylamino]pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-[(4-methylphenyl)methylamino]pyridazin-3-one has a molecular weight of 383.92 g/mol, XLogP of 4.74, 4 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-methylphenyl)methylamino]pyridazin-3-one is sourced from PubChem (CID 7474059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).