4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one

C27H20FN3O3S — CID 10206370

IUPAC4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(Cc3ccc4ccccc4n3)c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H20FN3O3S/c1-35(33,34)23-14-9-18(10-15-23)24-16-29-31(27(32)26(24)20-6-11-21(28)12-7-20)17-22-13-8-19-4-2-3-5-25(19)30-22/h2-16H,17H2,1H3
InChIKeyWMEJIUYUGQHTGB-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.72
Rot. Bonds5

About 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one (PubChem CID 10206370) has the molecular formula C27H20FN3O3S and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one
PubChem CID10206370
Molecular FormulaC27H20FN3O3S
Molecular Weight485.54 g/mol
Exact Mass485.12
IUPAC Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(Cc3ccc4ccccc4n3)c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H20FN3O3S/c1-35(33,34)23-14-9-18(10-15-23)24-16-29-31(27(32)26(24)20-6-11-21(28)12-7-20)17-22-13-8-19-4-2-3-5-25(19)30-22/h2-16H,17H2,1H3
InChIKeyWMEJIUYUGQHTGB-UHFFFAOYSA-N
XLogP4.72
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one (CID 10206370) is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(Cc3ccc4ccccc4n3)c(=O)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one?
The InChIKey is WMEJIUYUGQHTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O3S/c1-35(33,34)23-14-9-18(10-15-23)24-16-29-31(27(32)26(24)20-6-11-21(28)12-7-20)17-22-13-8-19-4-2-3-5-25(19)30-22/h2-16H,17H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one?
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one has a molecular weight of 485.54 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(quinolin-2-ylmethyl)pyridazin-3-one is sourced from PubChem (CID 10206370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).