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

C17H17F3N2O4S — CID 10179219

IUPAC4-(cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2OCC2CC2)cc1
InChIInChI=1S/C17H17F3N2O4S/c1-27(24,25)13-6-4-12(5-7-13)14-8-21-22(10-17(18,19)20)16(23)15(14)26-9-11-2-3-11/h4-8,11H,2-3,9-10H2,1H3
InChIKeySPKVKCUJVRTWLS-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.66
Rot. Bonds6

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

4-(cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10179219) has the molecular formula C17H17F3N2O4S and a molecular weight of 402.39 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10179219
Molecular FormulaC17H17F3N2O4S
Molecular Weight402.39 g/mol
Exact Mass402.09
IUPAC Name4-(cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2OCC2CC2)cc1
InChIInChI=1S/C17H17F3N2O4S/c1-27(24,25)13-6-4-12(5-7-13)14-8-21-22(10-17(18,19)20)16(23)15(14)26-9-11-2-3-11/h4-8,11H,2-3,9-10H2,1H3
InChIKeySPKVKCUJVRTWLS-UHFFFAOYSA-N
XLogP2.66
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-(cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10179219) is 4-(cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-(cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-(cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2OCC2CC2)cc1.
What is the InChIKey of 4-(cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is SPKVKCUJVRTWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S/c1-27(24,25)13-6-4-12(5-7-13)14-8-21-22(10-17(18,19)20)16(23)15(14)26-9-11-2-3-11/h4-8,11H,2-3,9-10H2,1H3.
What are the key properties of 4-(cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-(cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 402.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10179219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).