4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one

C24H19FN2O5S2 — CID 10185280

IUPAC4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FN2O5S2/c1-33(29,30)20-11-5-16(6-12-20)22-15-26-27(19-9-13-21(14-10-19)34(2,31)32)24(28)23(22)17-3-7-18(25)8-4-17/h3-15H,1-2H3
InChIKeyPBHUMZQCBGQCCD-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.51
Rot. Bonds5

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

4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 10185280) has the molecular formula C24H19FN2O5S2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one
PubChem CID10185280
Molecular FormulaC24H19FN2O5S2
Molecular Weight498.56 g/mol
Exact Mass498.07
IUPAC Name4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FN2O5S2/c1-33(29,30)20-11-5-16(6-12-20)22-15-26-27(19-9-13-21(14-10-19)34(2,31)32)24(28)23(22)17-3-7-18(25)8-4-17/h3-15H,1-2H3
InChIKeyPBHUMZQCBGQCCD-UHFFFAOYSA-N
XLogP3.51
TPSA103.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one (CID 10185280) is 4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is PBHUMZQCBGQCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O5S2/c1-33(29,30)20-11-5-16(6-12-20)22-15-26-27(19-9-13-21(14-10-19)34(2,31)32)24(28)23(22)17-3-7-18(25)8-4-17/h3-15H,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one?
4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 498.56 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 10185280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).