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

C12H11F3N2O2S — CID 146166306

IUPAC5-methyl-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H11F3N2O2S/c1-8-7-11(12(13,14)15)16-17(8)9-3-5-10(6-4-9)20(2,18)19/h3-7H,1-2H3
InChIKeyPLRPLNCTKLWMOR-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.60
Rot. Bonds2

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

5-methyl-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 146166306) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is 5-methyl-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-methyl-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID146166306
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name5-methyl-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H11F3N2O2S/c1-8-7-11(12(13,14)15)16-17(8)9-3-5-10(6-4-9)20(2,18)19/h3-7H,1-2H3
InChIKeyPLRPLNCTKLWMOR-UHFFFAOYSA-N
XLogP2.60
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-methyl-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (CID 146166306) is 5-methyl-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-methyl-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-methyl-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is Cc1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-methyl-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is PLRPLNCTKLWMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c1-8-7-11(12(13,14)15)16-17(8)9-3-5-10(6-4-9)20(2,18)19/h3-7H,1-2H3.
What are the key properties of 5-methyl-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
5-methyl-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 304.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 146166306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).