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

C29H21FN2O4S — CID 10142368

IUPAC4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(4-phenoxyphenyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(-c3ccc(Oc4ccccc4)cc3)c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C29H21FN2O4S/c1-37(34,35)26-17-9-20(10-18-26)27-19-31-32(29(33)28(27)21-7-11-22(30)12-8-21)23-13-15-25(16-14-23)36-24-5-3-2-4-6-24/h2-19H,1H3
InChIKeyPCKSLQDDRWSHPA-UHFFFAOYSA-N
MW512.56 g/mol
LogP5.90
Rot. Bonds6

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

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(4-phenoxyphenyl)pyridazin-3-one (PubChem CID 10142368) has the molecular formula C29H21FN2O4S and a molecular weight of 512.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(4-phenoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(4-phenoxyphenyl)pyridazin-3-one
PubChem CID10142368
Molecular FormulaC29H21FN2O4S
Molecular Weight512.56 g/mol
Exact Mass512.12
IUPAC Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(4-phenoxyphenyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(-c3ccc(Oc4ccccc4)cc3)c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C29H21FN2O4S/c1-37(34,35)26-17-9-20(10-18-26)27-19-31-32(29(33)28(27)21-7-11-22(30)12-8-21)23-13-15-25(16-14-23)36-24-5-3-2-4-6-24/h2-19H,1H3
InChIKeyPCKSLQDDRWSHPA-UHFFFAOYSA-N
XLogP5.90
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one
CID 10185280
4-(4-fluorophenyl)-2-(3-methylphenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 10296606
2-(2-bromophenyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 139947672
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2-phenylethenyl)pyridazin-3-one
CID 174386856
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-methylthiophen-2-yl)pyridazin-3-one
CID 10297026
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10180820
2,4-bis(4-fluorophenyl)-5-(4-methylselanylphenyl)pyridazin-3-one
CID 10138955
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyridazin-3-one
CID 10224932
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one
CID 10206370
4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride
CID 10297916
2-benzyl-4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyridazin-3-one
CID 10221746
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
CID 54029220

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(4-phenoxyphenyl)pyridazin-3-one?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(4-phenoxyphenyl)pyridazin-3-one (CID 10142368) is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(4-phenoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(4-phenoxyphenyl)pyridazin-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(4-phenoxyphenyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(-c3ccc(Oc4ccccc4)cc3)c(=O)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(4-phenoxyphenyl)pyridazin-3-one?
The InChIKey is PCKSLQDDRWSHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN2O4S/c1-37(34,35)26-17-9-20(10-18-26)27-19-31-32(29(33)28(27)21-7-11-22(30)12-8-21)23-13-15-25(16-14-23)36-24-5-3-2-4-6-24/h2-19H,1H3.
What are the key properties of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(4-phenoxyphenyl)pyridazin-3-one?
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(4-phenoxyphenyl)pyridazin-3-one has a molecular weight of 512.56 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(4-phenoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 10142368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).