5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole

C23H17F3N2O3S — CID 22909678

IUPAC5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C23H17F3N2O3S/c1-32(29,30)20-13-7-16(8-14-20)21-15-22(23(24,25)26)27-28(21)17-9-11-19(12-10-17)31-18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyGHCYLDUUMHLIRA-UHFFFAOYSA-N
MW458.46 g/mol
LogP5.75
Rot. Bonds5

About 5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole

5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 22909678) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID22909678
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC Name5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C23H17F3N2O3S/c1-32(29,30)20-13-7-16(8-14-20)21-15-22(23(24,25)26)27-28(21)17-9-11-19(12-10-17)31-18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyGHCYLDUUMHLIRA-UHFFFAOYSA-N
XLogP5.75
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole (CID 22909678) is 5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is GHCYLDUUMHLIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c1-32(29,30)20-13-7-16(8-14-20)21-15-22(23(24,25)26)27-28(21)17-9-11-19(12-10-17)31-18-5-3-2-4-6-18/h2-15H,1H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole?
5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 458.46 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22909678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).