5-(trifluoromethylsulfonyl)-1H-pyrazole

C4H3F3N2O2S — CID 54057584

IUPAC5-(trifluoromethylsulfonyl)-1H-pyrazole
SMILESO=S(=O)(c1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C4H3F3N2O2S/c5-4(6,7)12(10,11)3-1-2-8-9-3/h1-2H,(H,8,9)
InChIKeyLXIRMWNWRDECMB-UHFFFAOYSA-N
MW200.14 g/mol
LogP0.70
Rot. Bonds1

About 5-(trifluoromethylsulfonyl)-1H-pyrazole

5-(trifluoromethylsulfonyl)-1H-pyrazole (PubChem CID 54057584) has the molecular formula C4H3F3N2O2S and a molecular weight of 200.14 g/mol. Its IUPAC name is 5-(trifluoromethylsulfonyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(trifluoromethylsulfonyl)-1H-pyrazole
PubChem CID54057584
Molecular FormulaC4H3F3N2O2S
Molecular Weight200.14 g/mol
Exact Mass199.99
IUPAC Name5-(trifluoromethylsulfonyl)-1H-pyrazole
SMILESO=S(=O)(c1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C4H3F3N2O2S/c5-4(6,7)12(10,11)3-1-2-8-9-3/h1-2H,(H,8,9)
InChIKeyLXIRMWNWRDECMB-UHFFFAOYSA-N
XLogP0.70
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.14
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethylsulfonyl)-1H-pyrazole?
The IUPAC name of 5-(trifluoromethylsulfonyl)-1H-pyrazole (CID 54057584) is 5-(trifluoromethylsulfonyl)-1H-pyrazole.
What is the SMILES notation for 5-(trifluoromethylsulfonyl)-1H-pyrazole?
The canonical SMILES for 5-(trifluoromethylsulfonyl)-1H-pyrazole is O=S(=O)(c1ccn[nH]1)C(F)(F)F.
What is the InChIKey of 5-(trifluoromethylsulfonyl)-1H-pyrazole?
The InChIKey is LXIRMWNWRDECMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N2O2S/c5-4(6,7)12(10,11)3-1-2-8-9-3/h1-2H,(H,8,9).
What are the key properties of 5-(trifluoromethylsulfonyl)-1H-pyrazole?
5-(trifluoromethylsulfonyl)-1H-pyrazole has a molecular weight of 200.14 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfonyl)-1H-pyrazole is sourced from PubChem (CID 54057584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).