4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one

C22H21FN2O3S — CID 10201744

IUPAC4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCC(C)=CCn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C22H21FN2O3S/c1-15(2)12-13-25-22(26)21(17-4-8-18(23)9-5-17)20(14-24-25)16-6-10-19(11-7-16)29(3,27)28/h4-12,14H,13H2,1-3H3
InChIKeyBTVCUBHJRIGKQW-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.09
Rot. Bonds5

About 4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one

4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 10201744) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
PubChem CID10201744
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCC(C)=CCn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C22H21FN2O3S/c1-15(2)12-13-25-22(26)21(17-4-8-18(23)9-5-17)20(14-24-25)16-6-10-19(11-7-16)29(3,27)28/h4-12,14H,13H2,1-3H3
InChIKeyBTVCUBHJRIGKQW-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one (CID 10201744) is 4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one is CC(C)=CCn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is BTVCUBHJRIGKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-15(2)12-13-25-22(26)21(17-4-8-18(23)9-5-17)20(14-24-25)16-6-10-19(11-7-16)29(3,27)28/h4-12,14H,13H2,1-3H3.
What are the key properties of 4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one?
4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 412.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-(3-methylbut-2-enyl)-5-(4-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 10201744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).