2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one

C22H21FN2O3S — CID 10179902

IUPAC2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cc(=O)n(CC3CCC3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FN2O3S/c1-29(27,28)19-11-7-16(8-12-19)20-13-21(26)25(14-15-3-2-4-15)24-22(20)17-5-9-18(23)10-6-17/h5-13,15H,2-4,14H2,1H3
InChIKeyWYIGWUYDVCXJNM-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.92
Rot. Bonds5

About 2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one

2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 10179902) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
PubChem CID10179902
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cc(=O)n(CC3CCC3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FN2O3S/c1-29(27,28)19-11-7-16(8-12-19)20-13-21(26)25(14-15-3-2-4-15)24-22(20)17-5-9-18(23)10-6-17/h5-13,15H,2-4,14H2,1H3
InChIKeyWYIGWUYDVCXJNM-UHFFFAOYSA-N
XLogP3.92
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one (CID 10179902) is 2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cc(=O)n(CC3CCC3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is WYIGWUYDVCXJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-29(27,28)19-11-7-16(8-12-19)20-13-21(26)25(14-15-3-2-4-15)24-22(20)17-5-9-18(23)10-6-17/h5-13,15H,2-4,14H2,1H3.
What are the key properties of 2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 412.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 10179902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).