5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one

C25H21FN2O2S — CID 18369387

IUPAC5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one
SMILESCOc1ccc(Cn2nc(-c3ccc(SC)cc3)c(-c3ccc(F)cc3)cc2=O)cc1
InChIInChI=1S/C25H21FN2O2S/c1-30-21-11-3-17(4-12-21)16-28-24(29)15-23(18-5-9-20(26)10-6-18)25(27-28)19-7-13-22(31-2)14-8-19/h3-15H,16H2,1-2H3
InChIKeyBHDSDVWWGXIOEP-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.50
Rot. Bonds6

About 5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one

5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one (PubChem CID 18369387) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one
PubChem CID18369387
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one
SMILESCOc1ccc(Cn2nc(-c3ccc(SC)cc3)c(-c3ccc(F)cc3)cc2=O)cc1
InChIInChI=1S/C25H21FN2O2S/c1-30-21-11-3-17(4-12-21)16-28-24(29)15-23(18-5-9-20(26)10-6-18)25(27-28)19-7-13-22(31-2)14-8-19/h3-15H,16H2,1-2H3
InChIKeyBHDSDVWWGXIOEP-UHFFFAOYSA-N
XLogP5.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one?
The IUPAC name of 5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one (CID 18369387) is 5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one?
The canonical SMILES for 5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one is COc1ccc(Cn2nc(-c3ccc(SC)cc3)c(-c3ccc(F)cc3)cc2=O)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one?
The InChIKey is BHDSDVWWGXIOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c1-30-21-11-3-17(4-12-21)16-28-24(29)15-23(18-5-9-20(26)10-6-18)25(27-28)19-7-13-22(31-2)14-8-19/h3-15H,16H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one?
5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one has a molecular weight of 432.52 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one is sourced from PubChem (CID 18369387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).