3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole

C23H16F4N2O2S — CID 118855479

IUPAC3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H16F4N2O2S/c1-32(30,31)20-12-10-19(11-13-20)29-22(16-2-6-17(7-3-16)23(25,26)27)14-21(28-29)15-4-8-18(24)9-5-15/h2-14H,1H3
InChIKeyQZXRRBMQZORGDR-UHFFFAOYSA-N
MW460.45 g/mol
LogP5.77
Rot. Bonds4

About 3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole

3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole (PubChem CID 118855479) has the molecular formula C23H16F4N2O2S and a molecular weight of 460.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
PubChem CID118855479
Molecular FormulaC23H16F4N2O2S
Molecular Weight460.45 g/mol
Exact Mass460.09
IUPAC Name3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H16F4N2O2S/c1-32(30,31)20-12-10-19(11-13-20)29-22(16-2-6-17(7-3-16)23(25,26)27)14-21(28-29)15-4-8-18(24)9-5-15/h2-14H,1H3
InChIKeyQZXRRBMQZORGDR-UHFFFAOYSA-N
XLogP5.77
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole (CID 118855479) is 3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole is CS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is QZXRRBMQZORGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O2S/c1-32(30,31)20-12-10-19(11-13-20)29-22(16-2-6-17(7-3-16)23(25,26)27)14-21(28-29)15-4-8-18(24)9-5-15/h2-14H,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 460.45 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 118855479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).