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

C20H17F3N2O3S — CID 10224033

IUPAC4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(CC(F)(F)F)c2=O)cc1
InChIInChI=1S/C20H17F3N2O3S/c1-13-3-5-15(6-4-13)18-17(11-24-25(19(18)26)12-20(21,22)23)14-7-9-16(10-8-14)29(2,27)28/h3-11H,12H2,1-2H3
InChIKeyQDRQZQCAXQXGIT-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.85
Rot. Bonds4

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

4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10224033) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10224033
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(CC(F)(F)F)c2=O)cc1
InChIInChI=1S/C20H17F3N2O3S/c1-13-3-5-15(6-4-13)18-17(11-24-25(19(18)26)12-20(21,22)23)14-7-9-16(10-8-14)29(2,27)28/h3-11H,12H2,1-2H3
InChIKeyQDRQZQCAXQXGIT-UHFFFAOYSA-N
XLogP3.85
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10224033) is 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(CC(F)(F)F)c2=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is QDRQZQCAXQXGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c1-13-3-5-15(6-4-13)18-17(11-24-25(19(18)26)12-20(21,22)23)14-7-9-16(10-8-14)29(2,27)28/h3-11H,12H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 422.43 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10224033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).