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

C22H16ClFN2O2S2 — CID 44595244

IUPAC4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClFN2O2S2/c1-30(27,28)20-12-2-15(3-13-20)22-21(29-19-10-4-16(23)5-11-19)14-26(25-22)18-8-6-17(24)7-9-18/h2-14H,1H3
InChIKeyNYBOJRFENCLMIM-UHFFFAOYSA-N
MW458.97 g/mol
LogP5.89
Rot. Bonds5

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

4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole (PubChem CID 44595244) has the molecular formula C22H16ClFN2O2S2 and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole
PubChem CID44595244
Molecular FormulaC22H16ClFN2O2S2
Molecular Weight458.97 g/mol
Exact Mass458.03
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClFN2O2S2/c1-30(27,28)20-12-2-15(3-13-20)22-21(29-19-10-4-16(23)5-11-19)14-26(25-22)18-8-6-17(24)7-9-18/h2-14H,1H3
InChIKeyNYBOJRFENCLMIM-UHFFFAOYSA-N
XLogP5.89
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole (CID 44595244) is 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole is CS(=O)(=O)c1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is NYBOJRFENCLMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O2S2/c1-30(27,28)20-12-2-15(3-13-20)22-21(29-19-10-4-16(23)5-11-19)14-26(25-22)18-8-6-17(24)7-9-18/h2-14H,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole?
4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 458.97 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 44595244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).