2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one

C26H19F3N2OS — CID 68846990

IUPAC2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one
SMILESCSc1ccc(-c2nn(CC=Cc3ccc(F)cc3F)c(=O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H19F3N2OS/c1-33-22-12-7-19(8-13-22)26-23(17-4-9-20(27)10-5-17)16-25(32)31(30-26)14-2-3-18-6-11-21(28)15-24(18)29/h2-13,15-16H,14H2,1H3
InChIKeyJSWNSJFCZNYEHW-UHFFFAOYSA-N
MW464.51 g/mol
LogP6.43
Rot. Bonds6

About 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one

2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one (PubChem CID 68846990) has the molecular formula C26H19F3N2OS and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one
PubChem CID68846990
Molecular FormulaC26H19F3N2OS
Molecular Weight464.51 g/mol
Exact Mass464.12
IUPAC Name2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one
SMILESCSc1ccc(-c2nn(CC=Cc3ccc(F)cc3F)c(=O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H19F3N2OS/c1-33-22-12-7-19(8-13-22)26-23(17-4-9-20(27)10-5-17)16-25(32)31(30-26)14-2-3-18-6-11-21(28)15-24(18)29/h2-13,15-16H,14H2,1H3
InChIKeyJSWNSJFCZNYEHW-UHFFFAOYSA-N
XLogP6.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one?
The IUPAC name of 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one (CID 68846990) is 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one is CSc1ccc(-c2nn(CC=Cc3ccc(F)cc3F)c(=O)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one?
The InChIKey is JSWNSJFCZNYEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2OS/c1-33-22-12-7-19(8-13-22)26-23(17-4-9-20(27)10-5-17)16-25(32)31(30-26)14-2-3-18-6-11-21(28)15-24(18)29/h2-13,15-16H,14H2,1H3.
What are the key properties of 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one?
2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one has a molecular weight of 464.51 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluorophenyl)prop-2-enyl]-5-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyridazin-3-one is sourced from PubChem (CID 68846990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).