6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one

C15H15FN2O3S — CID 18412013

IUPAC6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one
SMILESCC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(SCCO)c1C
InChIInChI=1S/C15H15FN2O3S/c1-9-13(10(2)20)17-18(12-5-3-11(16)4-6-12)15(21)14(9)22-8-7-19/h3-6,19H,7-8H2,1-2H3
InChIKeyASOPOPVYCDXDON-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.97
Rot. Bonds5

About 6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one

6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one (PubChem CID 18412013) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is 6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one.

Molecular Properties

Compound Name6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one
PubChem CID18412013
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one
SMILESCC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(SCCO)c1C
InChIInChI=1S/C15H15FN2O3S/c1-9-13(10(2)20)17-18(12-5-3-11(16)4-6-12)15(21)14(9)22-8-7-19/h3-6,19H,7-8H2,1-2H3
InChIKeyASOPOPVYCDXDON-UHFFFAOYSA-N
XLogP1.97
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one?
The IUPAC name of 6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one (CID 18412013) is 6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one.
What is the SMILES notation for 6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one?
The canonical SMILES for 6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one is CC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(SCCO)c1C.
What is the InChIKey of 6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one?
The InChIKey is ASOPOPVYCDXDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c1-9-13(10(2)20)17-18(12-5-3-11(16)4-6-12)15(21)14(9)22-8-7-19/h3-6,19H,7-8H2,1-2H3.
What are the key properties of 6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one?
6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one has a molecular weight of 322.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-5-methylpyridazin-3-one is sourced from PubChem (CID 18412013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).