2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one

C21H19FN2O3S — CID 10272176

IUPAC2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(C3CCC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H19FN2O3S/c1-28(26,27)18-11-7-14(8-12-18)19-13-23-24(17-3-2-4-17)21(25)20(19)15-5-9-16(22)10-6-15/h5-13,17H,2-4H2,1H3
InChIKeyDBKWFYJNNDUPDV-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.84
Rot. Bonds4

About 2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one

2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 10272176) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
PubChem CID10272176
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(C3CCC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H19FN2O3S/c1-28(26,27)18-11-7-14(8-12-18)19-13-23-24(17-3-2-4-17)21(25)20(19)15-5-9-16(22)10-6-15/h5-13,17H,2-4H2,1H3
InChIKeyDBKWFYJNNDUPDV-UHFFFAOYSA-N
XLogP3.84
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one (CID 10272176) is 2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(C3CCC3)c(=O)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is DBKWFYJNNDUPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-28(26,27)18-11-7-14(8-12-18)19-13-23-24(17-3-2-4-17)21(25)20(19)15-5-9-16(22)10-6-15/h5-13,17H,2-4H2,1H3.
What are the key properties of 2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 398.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 10272176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).