6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one

C22H23FN2O3S — CID 10112473

IUPAC6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one
SMILESCCCCCn1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1=O
InChIInChI=1S/C22H23FN2O3S/c1-3-4-5-14-25-21(26)15-20(16-8-12-19(13-9-16)29(2,27)28)22(24-25)17-6-10-18(23)11-7-17/h6-13,15H,3-5,14H2,1-2H3
InChIKeyLNXUHMWVSSMKKP-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.31
Rot. Bonds7

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

6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one (PubChem CID 10112473) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one
PubChem CID10112473
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one
SMILESCCCCCn1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1=O
InChIInChI=1S/C22H23FN2O3S/c1-3-4-5-14-25-21(26)15-20(16-8-12-19(13-9-16)29(2,27)28)22(24-25)17-6-10-18(23)11-7-17/h6-13,15H,3-5,14H2,1-2H3
InChIKeyLNXUHMWVSSMKKP-UHFFFAOYSA-N
XLogP4.31
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one?
The IUPAC name of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one (CID 10112473) is 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one.
What is the SMILES notation for 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one?
The canonical SMILES for 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one is CCCCCn1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1=O.
What is the InChIKey of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one?
The InChIKey is LNXUHMWVSSMKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-3-4-5-14-25-21(26)15-20(16-8-12-19(13-9-16)29(2,27)28)22(24-25)17-6-10-18(23)11-7-17/h6-13,15H,3-5,14H2,1-2H3.
What are the key properties of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one?
6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one has a molecular weight of 414.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-pentylpyridazin-3-one is sourced from PubChem (CID 10112473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).