5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one

C18H22N2O2 — CID 155331232

IUPAC5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one
SMILESCc1ccc(-c2nn(CC3CCOCC3)cc(C)c2=O)cc1
InChIInChI=1S/C18H22N2O2/c1-13-3-5-16(6-4-13)17-18(21)14(2)11-20(19-17)12-15-7-9-22-10-8-15/h3-6,11,15H,7-10,12H2,1-2H3
InChIKeyWURIBIYSGWOGOY-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.95
Rot. Bonds3

About 5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one

5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one (PubChem CID 155331232) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one.

Molecular Properties

Compound Name5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one
PubChem CID155331232
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one
SMILESCc1ccc(-c2nn(CC3CCOCC3)cc(C)c2=O)cc1
InChIInChI=1S/C18H22N2O2/c1-13-3-5-16(6-4-13)17-18(21)14(2)11-20(19-17)12-15-7-9-22-10-8-15/h3-6,11,15H,7-10,12H2,1-2H3
InChIKeyWURIBIYSGWOGOY-UHFFFAOYSA-N
XLogP2.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one?
The IUPAC name of 5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one (CID 155331232) is 5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one.
What is the SMILES notation for 5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one?
The canonical SMILES for 5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one is Cc1ccc(-c2nn(CC3CCOCC3)cc(C)c2=O)cc1.
What is the InChIKey of 5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one?
The InChIKey is WURIBIYSGWOGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13-3-5-16(6-4-13)17-18(21)14(2)11-20(19-17)12-15-7-9-22-10-8-15/h3-6,11,15H,7-10,12H2,1-2H3.
What are the key properties of 5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one?
5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one has a molecular weight of 298.39 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one is sourced from PubChem (CID 155331232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).