5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole

C16H12FIN2O2S — CID 164680520

IUPAC5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)n2ncc(I)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H12FIN2O2S/c1-11-2-8-14(9-3-11)23(21,22)20-16(15(18)10-19-20)12-4-6-13(17)7-5-12/h2-10H,1H3
InChIKeyATHIONBWPPYGEK-UHFFFAOYSA-N
MW442.25 g/mol
LogP3.84
Rot. Bonds3

About 5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole

5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole (PubChem CID 164680520) has the molecular formula C16H12FIN2O2S and a molecular weight of 442.25 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole
PubChem CID164680520
Molecular FormulaC16H12FIN2O2S
Molecular Weight442.25 g/mol
Exact Mass441.96
IUPAC Name5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)n2ncc(I)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H12FIN2O2S/c1-11-2-8-14(9-3-11)23(21,22)20-16(15(18)10-19-20)12-4-6-13(17)7-5-12/h2-10H,1H3
InChIKeyATHIONBWPPYGEK-UHFFFAOYSA-N
XLogP3.84
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole?
The IUPAC name of 5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole (CID 164680520) is 5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole.
What is the SMILES notation for 5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole?
The canonical SMILES for 5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole is Cc1ccc(S(=O)(=O)n2ncc(I)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole?
The InChIKey is ATHIONBWPPYGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FIN2O2S/c1-11-2-8-14(9-3-11)23(21,22)20-16(15(18)10-19-20)12-4-6-13(17)7-5-12/h2-10H,1H3.
What are the key properties of 5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole?
5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole has a molecular weight of 442.25 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-iodo-1-(4-methylphenyl)sulfonylpyrazole is sourced from PubChem (CID 164680520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).