3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one

C13H12N2O5S — CID 122448877

IUPAC3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one
SMILESCC(=O)c1nn(-c2ccc(S(C)(=O)=O)cc2)cc(O)c1=O
InChIInChI=1S/C13H12N2O5S/c1-8(16)12-13(18)11(17)7-15(14-12)9-3-5-10(6-4-9)21(2,19)20/h3-7,17H,1-2H3
InChIKeyKNLKJNSOXKVCJB-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.54
Rot. Bonds3

About 3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one

3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one (PubChem CID 122448877) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one
PubChem CID122448877
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one
SMILESCC(=O)c1nn(-c2ccc(S(C)(=O)=O)cc2)cc(O)c1=O
InChIInChI=1S/C13H12N2O5S/c1-8(16)12-13(18)11(17)7-15(14-12)9-3-5-10(6-4-9)21(2,19)20/h3-7,17H,1-2H3
InChIKeyKNLKJNSOXKVCJB-UHFFFAOYSA-N
XLogP0.54
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one?
The IUPAC name of 3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one (CID 122448877) is 3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one?
The canonical SMILES for 3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one is CC(=O)c1nn(-c2ccc(S(C)(=O)=O)cc2)cc(O)c1=O.
What is the InChIKey of 3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one?
The InChIKey is KNLKJNSOXKVCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-8(16)12-13(18)11(17)7-15(14-12)9-3-5-10(6-4-9)21(2,19)20/h3-7,17H,1-2H3.
What are the key properties of 3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one?
3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one has a molecular weight of 308.32 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-hydroxy-1-(4-methylsulfonylphenyl)pyridazin-4-one is sourced from PubChem (CID 122448877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).