6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one

C23H26FN3O5S — CID 118137832

IUPAC6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one
SMILESCCS(=O)(=O)c1ccc(F)c(-c2nn(C)c(=O)cc2OCCCCc2ccncc2OC)c1
InChIInChI=1S/C23H26FN3O5S/c1-4-33(29,30)17-8-9-19(24)18(13-17)23-20(14-22(28)27(2)26-23)32-12-6-5-7-16-10-11-25-15-21(16)31-3/h8-11,13-15H,4-7,12H2,1-3H3
InChIKeyUCFPFGLQVPHFKH-UHFFFAOYSA-N
MW475.54 g/mol
LogP3.19
Rot. Bonds10

About 6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one

6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one (PubChem CID 118137832) has the molecular formula C23H26FN3O5S and a molecular weight of 475.54 g/mol. Its IUPAC name is 6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one
PubChem CID118137832
Molecular FormulaC23H26FN3O5S
Molecular Weight475.54 g/mol
Exact Mass475.16
IUPAC Name6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one
SMILESCCS(=O)(=O)c1ccc(F)c(-c2nn(C)c(=O)cc2OCCCCc2ccncc2OC)c1
InChIInChI=1S/C23H26FN3O5S/c1-4-33(29,30)17-8-9-19(24)18(13-17)23-20(14-22(28)27(2)26-23)32-12-6-5-7-16-10-11-25-15-21(16)31-3/h8-11,13-15H,4-7,12H2,1-3H3
InChIKeyUCFPFGLQVPHFKH-UHFFFAOYSA-N
XLogP3.19
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one?
The IUPAC name of 6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one (CID 118137832) is 6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one?
The canonical SMILES for 6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one is CCS(=O)(=O)c1ccc(F)c(-c2nn(C)c(=O)cc2OCCCCc2ccncc2OC)c1.
What is the InChIKey of 6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one?
The InChIKey is UCFPFGLQVPHFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-4-33(29,30)17-8-9-19(24)18(13-17)23-20(14-22(28)27(2)26-23)32-12-6-5-7-16-10-11-25-15-21(16)31-3/h8-11,13-15H,4-7,12H2,1-3H3.
What are the key properties of 6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one?
6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one has a molecular weight of 475.54 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 118137832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).