1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole

C24H19F3N2O2S2 — CID 19041335

IUPAC1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole
SMILESCSc1ccc(-n2nc(C(F)(F)F)c(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H19F3N2O2S2/c1-32-19-12-10-18(11-13-19)29-22(17-8-14-20(15-9-17)33(2,30)31)21(16-6-4-3-5-7-16)23(28-29)24(25,26)27/h3-15H,1-2H3
InChIKeyQYOHEMZYSQICQF-UHFFFAOYSA-N
MW488.56 g/mol
LogP6.35
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole

1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 19041335) has the molecular formula C24H19F3N2O2S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID19041335
Molecular FormulaC24H19F3N2O2S2
Molecular Weight488.56 g/mol
Exact Mass488.08
IUPAC Name1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole
SMILESCSc1ccc(-n2nc(C(F)(F)F)c(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H19F3N2O2S2/c1-32-19-12-10-18(11-13-19)29-22(17-8-14-20(15-9-17)33(2,30)31)21(16-6-4-3-5-7-16)23(28-29)24(25,26)27/h3-15H,1-2H3
InChIKeyQYOHEMZYSQICQF-UHFFFAOYSA-N
XLogP6.35
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole (CID 19041335) is 1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole is CSc1ccc(-n2nc(C(F)(F)F)c(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is QYOHEMZYSQICQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O2S2/c1-32-19-12-10-18(11-13-19)29-22(17-8-14-20(15-9-17)33(2,30)31)21(16-6-4-3-5-7-16)23(28-29)24(25,26)27/h3-15H,1-2H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole?
1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 488.56 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19041335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).