5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole

C5H5F3N2O2S — CID 162368565

IUPAC5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole
SMILESCS(=O)(=O)c1[nH]ncc1C(F)(F)F
InChIInChI=1S/C5H5F3N2O2S/c1-13(11,12)4-3(2-9-10-4)5(6,7)8/h2H,1H3,(H,9,10)
InChIKeyJOYCBBLKRCBEEI-UHFFFAOYSA-N
MW214.17 g/mol
LogP0.83
Rot. Bonds1

About 5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole

5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole (PubChem CID 162368565) has the molecular formula C5H5F3N2O2S and a molecular weight of 214.17 g/mol. Its IUPAC name is 5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole
PubChem CID162368565
Molecular FormulaC5H5F3N2O2S
Molecular Weight214.17 g/mol
Exact Mass214.00
IUPAC Name5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole
SMILESCS(=O)(=O)c1[nH]ncc1C(F)(F)F
InChIInChI=1S/C5H5F3N2O2S/c1-13(11,12)4-3(2-9-10-4)5(6,7)8/h2H,1H3,(H,9,10)
InChIKeyJOYCBBLKRCBEEI-UHFFFAOYSA-N
XLogP0.83
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole (CID 162368565) is 5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole is CS(=O)(=O)c1[nH]ncc1C(F)(F)F.
What is the InChIKey of 5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole?
The InChIKey is JOYCBBLKRCBEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2O2S/c1-13(11,12)4-3(2-9-10-4)5(6,7)8/h2H,1H3,(H,9,10).
What are the key properties of 5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole?
5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole has a molecular weight of 214.17 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-4-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 162368565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).