5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole

C5H5F3N2O2S — CID 174904802

IUPAC5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole
SMILESO=S(=O)(CC(F)(F)F)c1ccn[nH]1
InChIInChI=1S/C5H5F3N2O2S/c6-5(7,8)3-13(11,12)4-1-2-9-10-4/h1-2H,3H2,(H,9,10)
InChIKeyNBJMPQUFJQITJU-UHFFFAOYSA-N
MW214.17 g/mol
LogP0.75
Rot. Bonds2

About 5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole

5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole (PubChem CID 174904802) has the molecular formula C5H5F3N2O2S and a molecular weight of 214.17 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole
PubChem CID174904802
Molecular FormulaC5H5F3N2O2S
Molecular Weight214.17 g/mol
Exact Mass214.00
IUPAC Name5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole
SMILESO=S(=O)(CC(F)(F)F)c1ccn[nH]1
InChIInChI=1S/C5H5F3N2O2S/c6-5(7,8)3-13(11,12)4-1-2-9-10-4/h1-2H,3H2,(H,9,10)
InChIKeyNBJMPQUFJQITJU-UHFFFAOYSA-N
XLogP0.75
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole?
The IUPAC name of 5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole (CID 174904802) is 5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole.
What is the SMILES notation for 5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole?
The canonical SMILES for 5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole is O=S(=O)(CC(F)(F)F)c1ccn[nH]1.
What is the InChIKey of 5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole?
The InChIKey is NBJMPQUFJQITJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2O2S/c6-5(7,8)3-13(11,12)4-1-2-9-10-4/h1-2H,3H2,(H,9,10).
What are the key properties of 5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole?
5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole has a molecular weight of 214.17 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethylsulfonyl)-1H-pyrazole is sourced from PubChem (CID 174904802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).