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

C22H26ClN3O2 — CID 7411904

IUPAC2-(1-adamantyl)-4-chloro-5-(2-methoxy-5-methylanilino)pyridazin-3-one
SMILESCOc1ccc(C)cc1Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C22H26ClN3O2/c1-13-3-4-19(28-2)17(5-13)25-18-12-24-26(21(27)20(18)23)22-9-14-6-15(10-22)8-16(7-14)11-22/h3-5,12,14-16,25H,6-11H2,1-2H3
InChIKeyJOUBYWBKUINHQD-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.88
Rot. Bonds4

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

2-(1-adamantyl)-4-chloro-5-(2-methoxy-5-methylanilino)pyridazin-3-one (PubChem CID 7411904) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-chloro-5-(2-methoxy-5-methylanilino)pyridazin-3-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-chloro-5-(2-methoxy-5-methylanilino)pyridazin-3-one
PubChem CID7411904
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name2-(1-adamantyl)-4-chloro-5-(2-methoxy-5-methylanilino)pyridazin-3-one
SMILESCOc1ccc(C)cc1Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl
InChIInChI=1S/C22H26ClN3O2/c1-13-3-4-19(28-2)17(5-13)25-18-12-24-26(21(27)20(18)23)22-9-14-6-15(10-22)8-16(7-14)11-22/h3-5,12,14-16,25H,6-11H2,1-2H3
InChIKeyJOUBYWBKUINHQD-UHFFFAOYSA-N
XLogP4.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-chloro-5-(2-methoxy-5-methylanilino)pyridazin-3-one?
The IUPAC name of 2-(1-adamantyl)-4-chloro-5-(2-methoxy-5-methylanilino)pyridazin-3-one (CID 7411904) is 2-(1-adamantyl)-4-chloro-5-(2-methoxy-5-methylanilino)pyridazin-3-one.
What is the SMILES notation for 2-(1-adamantyl)-4-chloro-5-(2-methoxy-5-methylanilino)pyridazin-3-one?
The canonical SMILES for 2-(1-adamantyl)-4-chloro-5-(2-methoxy-5-methylanilino)pyridazin-3-one is COc1ccc(C)cc1Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl.
What is the InChIKey of 2-(1-adamantyl)-4-chloro-5-(2-methoxy-5-methylanilino)pyridazin-3-one?
The InChIKey is JOUBYWBKUINHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-13-3-4-19(28-2)17(5-13)25-18-12-24-26(21(27)20(18)23)22-9-14-6-15(10-22)8-16(7-14)11-22/h3-5,12,14-16,25H,6-11H2,1-2H3.
What are the key properties of 2-(1-adamantyl)-4-chloro-5-(2-methoxy-5-methylanilino)pyridazin-3-one?
2-(1-adamantyl)-4-chloro-5-(2-methoxy-5-methylanilino)pyridazin-3-one has a molecular weight of 399.92 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-chloro-5-(2-methoxy-5-methylanilino)pyridazin-3-one is sourced from PubChem (CID 7411904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).