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

C19H14F4N2O3S — CID 10180820

IUPAC4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14F4N2O3S/c1-29(27,28)15-8-4-12(5-9-15)16-10-24-25(11-19(21,22)23)18(26)17(16)13-2-6-14(20)7-3-13/h2-10H,11H2,1H3
InChIKeyGNUFSEZKHMCTAH-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.68
Rot. Bonds4

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

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10180820) has the molecular formula C19H14F4N2O3S and a molecular weight of 426.39 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10180820
Molecular FormulaC19H14F4N2O3S
Molecular Weight426.39 g/mol
Exact Mass426.07
IUPAC Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14F4N2O3S/c1-29(27,28)15-8-4-12(5-9-15)16-10-24-25(11-19(21,22)23)18(26)17(16)13-2-6-14(20)7-3-13/h2-10H,11H2,1H3
InChIKeyGNUFSEZKHMCTAH-UHFFFAOYSA-N
XLogP3.68
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10180820) is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is GNUFSEZKHMCTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N2O3S/c1-29(27,28)15-8-4-12(5-9-15)16-10-24-25(11-19(21,22)23)18(26)17(16)13-2-6-14(20)7-3-13/h2-10H,11H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 426.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10180820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).