5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole

C22H16ClFN2O2S — CID 54568096

IUPAC5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClFN2O2S/c1-29(27,28)20-12-10-19(11-13-20)26-22(16-2-6-17(23)7-3-16)14-21(25-26)15-4-8-18(24)9-5-15/h2-14H,1H3
InChIKeyZVGSNURXTCHZPW-UHFFFAOYSA-N
MW426.90 g/mol
LogP5.40
Rot. Bonds4

About 5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole

5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole (PubChem CID 54568096) has the molecular formula C22H16ClFN2O2S and a molecular weight of 426.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
PubChem CID54568096
Molecular FormulaC22H16ClFN2O2S
Molecular Weight426.90 g/mol
Exact Mass426.06
IUPAC Name5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClFN2O2S/c1-29(27,28)20-12-10-19(11-13-20)26-22(16-2-6-17(23)7-3-16)14-21(25-26)15-4-8-18(24)9-5-15/h2-14H,1H3
InChIKeyZVGSNURXTCHZPW-UHFFFAOYSA-N
XLogP5.40
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole (CID 54568096) is 5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole is CS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is ZVGSNURXTCHZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O2S/c1-29(27,28)20-12-10-19(11-13-20)26-22(16-2-6-17(23)7-3-16)14-21(25-26)15-4-8-18(24)9-5-15/h2-14H,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole?
5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 426.90 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 54568096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).