3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid

C5H3F3N2O5S — CID 175073591

IUPAC3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(OS(=O)(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C5H3F3N2O5S/c6-5(7,8)16(13,14)15-3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12)
InChIKeyZIAFYFVFXIUJIJ-UHFFFAOYSA-N
MW260.15 g/mol
LogP0.34
Rot. Bonds3

About 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid

3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid (PubChem CID 175073591) has the molecular formula C5H3F3N2O5S and a molecular weight of 260.15 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid
PubChem CID175073591
Molecular FormulaC5H3F3N2O5S
Molecular Weight260.15 g/mol
Exact Mass259.97
IUPAC Name3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(OS(=O)(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C5H3F3N2O5S/c6-5(7,8)16(13,14)15-3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12)
InChIKeyZIAFYFVFXIUJIJ-UHFFFAOYSA-N
XLogP0.34
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid (CID 175073591) is 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(OS(=O)(=O)C(F)(F)F)n[nH]1.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid?
The InChIKey is ZIAFYFVFXIUJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O5S/c6-5(7,8)16(13,14)15-3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12).
What are the key properties of 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid?
3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid has a molecular weight of 260.15 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 175073591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).