ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate

C7H7F3N2O5S — CID 154321389

IUPACethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C7H7F3N2O5S/c1-2-16-6(13)4-3-5(12-11-4)17-18(14,15)7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKeyVAADXWYAOJNROK-UHFFFAOYSA-N
MW288.20 g/mol
LogP0.81
Rot. Bonds4

About ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate

ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate (PubChem CID 154321389) has the molecular formula C7H7F3N2O5S and a molecular weight of 288.20 g/mol. Its IUPAC name is ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
PubChem CID154321389
Molecular FormulaC7H7F3N2O5S
Molecular Weight288.20 g/mol
Exact Mass288.00
IUPAC Nameethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C7H7F3N2O5S/c1-2-16-6(13)4-3-5(12-11-4)17-18(14,15)7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKeyVAADXWYAOJNROK-UHFFFAOYSA-N
XLogP0.81
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate
CID 172573024
ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
CID 153359412
ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 88573602
ethyl 2,4-bis(trifluoromethyl)-6-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 10048578
ethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate
CID 22224466
ethyl 3-(3-piperidin-1-ylpropoxy)-1H-pyrazole-5-carboxylate
CID 68993564
ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 11317157
diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate
CID 132516731
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate
CID 99990576
ethyl 3-(2-methylpyrimidin-5-yl)-1H-pyrazole-5-carboxylate
CID 135319051
ethyl 4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-1H-pyrrole-2-carboxylate
CID 150375685

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate (CID 154321389) is ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)n[nH]1.
What is the InChIKey of ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate?
The InChIKey is VAADXWYAOJNROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O5S/c1-2-16-6(13)4-3-5(12-11-4)17-18(14,15)7(8,9)10/h3H,2H2,1H3,(H,11,12).
What are the key properties of ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate?
ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate has a molecular weight of 288.20 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 154321389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).