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

C18H21F3N2O5S — CID 10181352

IUPAC4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)(O)CCOc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C18H21F3N2O5S/c1-17(2,25)8-9-28-15-14(10-22-23(16(15)24)11-18(19,20)21)12-4-6-13(7-5-12)29(3,26)27/h4-7,10,25H,8-9,11H2,1-3H3
InChIKeyLNHCYSMDYAEWMK-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.42
Rot. Bonds7

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

4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10181352) has the molecular formula C18H21F3N2O5S and a molecular weight of 434.44 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10181352
Molecular FormulaC18H21F3N2O5S
Molecular Weight434.44 g/mol
Exact Mass434.11
IUPAC Name4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)(O)CCOc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C18H21F3N2O5S/c1-17(2,25)8-9-28-15-14(10-22-23(16(15)24)11-18(19,20)21)12-4-6-13(7-5-12)29(3,26)27/h4-7,10,25H,8-9,11H2,1-3H3
InChIKeyLNHCYSMDYAEWMK-UHFFFAOYSA-N
XLogP2.42
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3-hydroxy-3-methylbutoxy)-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-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10181352) is 4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(C)(O)CCOc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O.
What is the InChIKey of 4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is LNHCYSMDYAEWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O5S/c1-17(2,25)8-9-28-15-14(10-22-23(16(15)24)11-18(19,20)21)12-4-6-13(7-5-12)29(3,26)27/h4-7,10,25H,8-9,11H2,1-3H3.
What are the key properties of 4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 434.44 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10181352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).