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

C19H22F3N3O3S — CID 10094146

IUPAC4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2NC2CCCCC2)cc1
InChIInChI=1S/C19H22F3N3O3S/c1-29(27,28)15-9-7-13(8-10-15)16-11-23-25(12-19(20,21)22)18(26)17(16)24-14-5-3-2-4-6-14/h7-11,14,24H,2-6,12H2,1H3
InChIKeyMFHRVTIBDYVWPE-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.62
Rot. Bonds5

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

4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10094146) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is 4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10094146
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2NC2CCCCC2)cc1
InChIInChI=1S/C19H22F3N3O3S/c1-29(27,28)15-9-7-13(8-10-15)16-11-23-25(12-19(20,21)22)18(26)17(16)24-14-5-3-2-4-6-14/h7-11,14,24H,2-6,12H2,1H3
InChIKeyMFHRVTIBDYVWPE-UHFFFAOYSA-N
XLogP3.62
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10094146) is 4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2NC2CCCCC2)cc1.
What is the InChIKey of 4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is MFHRVTIBDYVWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c1-29(27,28)15-9-7-13(8-10-15)16-11-23-25(12-19(20,21)22)18(26)17(16)24-14-5-3-2-4-6-14/h7-11,14,24H,2-6,12H2,1H3.
What are the key properties of 4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 429.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10094146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).