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

C18H21F3N2O3S — CID 10318919

IUPAC4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)CCc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C18H21F3N2O3S/c1-12(2)4-9-15-16(10-22-23(17(15)24)11-18(19,20)21)13-5-7-14(8-6-13)27(3,25)26/h5-8,10,12H,4,9,11H2,1-3H3
InChIKeyKSAODXNNWLFEFH-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.46
Rot. Bonds6

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

4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10318919) has the molecular formula C18H21F3N2O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is 4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10318919
Molecular FormulaC18H21F3N2O3S
Molecular Weight402.44 g/mol
Exact Mass402.12
IUPAC Name4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)CCc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C18H21F3N2O3S/c1-12(2)4-9-15-16(10-22-23(17(15)24)11-18(19,20)21)13-5-7-14(8-6-13)27(3,25)26/h5-8,10,12H,4,9,11H2,1-3H3
InChIKeyKSAODXNNWLFEFH-UHFFFAOYSA-N
XLogP3.46
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10318919) is 4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(C)CCc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O.
What is the InChIKey of 4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is KSAODXNNWLFEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3S/c1-12(2)4-9-15-16(10-22-23(17(15)24)11-18(19,20)21)13-5-7-14(8-6-13)27(3,25)26/h5-8,10,12H,4,9,11H2,1-3H3.
What are the key properties of 4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 402.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10318919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).