2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one

C25H22N2O3S — CID 15431540

IUPAC2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C25H22N2O3S/c1-18-8-10-21(11-9-18)24-23(20-12-14-22(15-13-20)31(2,29)30)16-26-27(25(24)28)17-19-6-4-3-5-7-19/h3-16H,17H2,1-2H3
InChIKeyMJVAKULOJYYPNG-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.34
Rot. Bonds5

About 2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one

2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 15431540) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
PubChem CID15431540
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C25H22N2O3S/c1-18-8-10-21(11-9-18)24-23(20-12-14-22(15-13-20)31(2,29)30)16-26-27(25(24)28)17-19-6-4-3-5-7-19/h3-16H,17H2,1-2H3
InChIKeyMJVAKULOJYYPNG-UHFFFAOYSA-N
XLogP4.34
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one (CID 15431540) is 2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one is Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is MJVAKULOJYYPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-18-8-10-21(11-9-18)24-23(20-12-14-22(15-13-20)31(2,29)30)16-26-27(25(24)28)17-19-6-4-3-5-7-19/h3-16H,17H2,1-2H3.
What are the key properties of 2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 430.53 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 15431540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).