3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole

C18H15F3N2O4S2 — CID 162412604

IUPAC3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole
SMILESCc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)C(F)(F)F)c2-c2ccccc2)cc1
InChIInChI=1S/C18H15F3N2O4S2/c1-12-8-10-15(11-9-12)29(26,27)23-16(14-6-4-3-5-7-14)17(13(2)22-23)28(24,25)18(19,20)21/h3-11H,1-2H3
InChIKeyKVRSDZVQFJBFMK-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.70
Rot. Bonds4

About 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole

3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole (PubChem CID 162412604) has the molecular formula C18H15F3N2O4S2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole
PubChem CID162412604
Molecular FormulaC18H15F3N2O4S2
Molecular Weight444.46 g/mol
Exact Mass444.04
IUPAC Name3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole
SMILESCc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)C(F)(F)F)c2-c2ccccc2)cc1
InChIInChI=1S/C18H15F3N2O4S2/c1-12-8-10-15(11-9-12)29(26,27)23-16(14-6-4-3-5-7-14)17(13(2)22-23)28(24,25)18(19,20)21/h3-11H,1-2H3
InChIKeyKVRSDZVQFJBFMK-UHFFFAOYSA-N
XLogP3.70
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(4-Methylsulfanyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10273159
3-Fluoro-4-[5-(4-methylsulfanyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10895294
4-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-[1,2,3]thiadiazole
CID 9840638
4-[3-Difluoromethyl-5-(4-methanesulfonyl-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 11796738
1-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 9800221
1-((4-fluorophenyl)sulfonyl)-3,5-dimethyl-4-(p-tolylthio)-1H-pyrazole
CID 1536491
3-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-methylsulfanylpyrazole
CID 2808054
3-(4-Fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole
CID 2808277
4-[5-(2'-Methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl] benzenesulfonamide
CID 23209725
4-(4-Fluorophenyl)sulfonyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole
CID 162412603
3,5-dimethyl-4-[(4-methylphenyl)thio]-1-[(2-nitrophenyl)sulfonyl]-1H-pyrazole
CID 4110383
3-Methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole
CID 70671351

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole?
The IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole (CID 162412604) is 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole is Cc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)C(F)(F)F)c2-c2ccccc2)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole?
The InChIKey is KVRSDZVQFJBFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S2/c1-12-8-10-15(11-9-12)29(26,27)23-16(14-6-4-3-5-7-14)17(13(2)22-23)28(24,25)18(19,20)21/h3-11H,1-2H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole?
3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole has a molecular weight of 444.46 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(trifluoromethylsulfonyl)pyrazole is sourced from PubChem (CID 162412604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).