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

C17H19F3N2O5S — CID 10202281

IUPAC4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)(O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C17H19F3N2O5S/c1-16(2,24)10-27-14-13(8-21-22(15(14)23)9-17(18,19)20)11-4-6-12(7-5-11)28(3,25)26/h4-8,24H,9-10H2,1-3H3
InChIKeyIAZRBWBTFOYOKQ-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.03
Rot. Bonds6

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

4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10202281) has the molecular formula C17H19F3N2O5S and a molecular weight of 420.41 g/mol. Its IUPAC name is 4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10202281
Molecular FormulaC17H19F3N2O5S
Molecular Weight420.41 g/mol
Exact Mass420.10
IUPAC Name4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)(O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C17H19F3N2O5S/c1-16(2,24)10-27-14-13(8-21-22(15(14)23)9-17(18,19)20)11-4-6-12(7-5-11)28(3,25)26/h4-8,24H,9-10H2,1-3H3
InChIKeyIAZRBWBTFOYOKQ-UHFFFAOYSA-N
XLogP2.03
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10202281) is 4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(C)(O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O.
What is the InChIKey of 4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is IAZRBWBTFOYOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O5S/c1-16(2,24)10-27-14-13(8-21-22(15(14)23)9-17(18,19)20)11-4-6-12(7-5-11)28(3,25)26/h4-8,24H,9-10H2,1-3H3.
What are the key properties of 4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 420.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2-methylpropoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10202281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).