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

C18H20F3N3O3S — CID 10047463

IUPAC4-(cyclopentylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2NC2CCCC2)cc1
InChIInChI=1S/C18H20F3N3O3S/c1-28(26,27)14-8-6-12(7-9-14)15-10-22-24(11-18(19,20)21)17(25)16(15)23-13-4-2-3-5-13/h6-10,13,23H,2-5,11H2,1H3
InChIKeyNMKJROYNSDYGHE-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.23
Rot. Bonds5

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

4-(cyclopentylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10047463) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-(cyclopentylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(cyclopentylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10047463
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name4-(cyclopentylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2NC2CCCC2)cc1
InChIInChI=1S/C18H20F3N3O3S/c1-28(26,27)14-8-6-12(7-9-14)15-10-22-24(11-18(19,20)21)17(25)16(15)23-13-4-2-3-5-13/h6-10,13,23H,2-5,11H2,1H3
InChIKeyNMKJROYNSDYGHE-UHFFFAOYSA-N
XLogP3.23
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(cyclopentylamino)-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-(cyclopentylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-(cyclopentylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10047463) is 4-(cyclopentylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-(cyclopentylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-(cyclopentylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2NC2CCCC2)cc1.
What is the InChIKey of 4-(cyclopentylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is NMKJROYNSDYGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c1-28(26,27)14-8-6-12(7-9-14)15-10-22-24(11-18(19,20)21)17(25)16(15)23-13-4-2-3-5-13/h6-10,13,23H,2-5,11H2,1H3.
What are the key properties of 4-(cyclopentylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-(cyclopentylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 415.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10047463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).