5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole

C12H19F3N2O2S — CID 138020443

IUPAC5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCC(C)C(C)(C)S(=O)(=O)Cc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C12H19F3N2O2S/c1-8(2)11(3,4)20(18,19)7-9-6-10(12(13,14)15)16-17(9)5/h6,8H,7H2,1-5H3
InChIKeyFCDDJVBDANHRFW-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.79
Rot. Bonds4

About 5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole

5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 138020443) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID138020443
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC Name5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCC(C)C(C)(C)S(=O)(=O)Cc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C12H19F3N2O2S/c1-8(2)11(3,4)20(18,19)7-9-6-10(12(13,14)15)16-17(9)5/h6,8H,7H2,1-5H3
InChIKeyFCDDJVBDANHRFW-UHFFFAOYSA-N
XLogP2.79
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(2-Methylsulfonylethyl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole
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3-(2-Fluoropropan-2-yl)-5-methyl-1-(2-methylsulfonylethyl)pyrazole
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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 138020443) is 5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole is CC(C)C(C)(C)S(=O)(=O)Cc1cc(C(F)(F)F)nn1C.
What is the InChIKey of 5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is FCDDJVBDANHRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c1-8(2)11(3,4)20(18,19)7-9-6-10(12(13,14)15)16-17(9)5/h6,8H,7H2,1-5H3.
What are the key properties of 5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole?
5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 312.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylbutan-2-ylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 138020443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).