ethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate

C8H10F3N3O5S — CID 82706762

IUPACethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C8H10F3N3O5S/c1-2-18-7(15)5-3-12-13-6(5)20(16,17)14-19-4-8(9,10)11/h3,14H,2,4H2,1H3,(H,12,13)
InChIKeyOYJYWICDFLTRNL-UHFFFAOYSA-N
MW317.25 g/mol
LogP0.36
Rot. Bonds6

About ethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate

ethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate (PubChem CID 82706762) has the molecular formula C8H10F3N3O5S and a molecular weight of 317.25 g/mol. Its IUPAC name is ethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate
PubChem CID82706762
Molecular FormulaC8H10F3N3O5S
Molecular Weight317.25 g/mol
Exact Mass317.03
IUPAC Nameethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C8H10F3N3O5S/c1-2-18-7(15)5-3-12-13-6(5)20(16,17)14-19-4-8(9,10)11/h3,14H,2,4H2,1H3,(H,12,13)
InChIKeyOYJYWICDFLTRNL-UHFFFAOYSA-N
XLogP0.36
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate (CID 82706762) is ethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)NOCC(F)(F)F.
What is the InChIKey of ethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate?
The InChIKey is OYJYWICDFLTRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O5S/c1-2-18-7(15)5-3-12-13-6(5)20(16,17)14-19-4-8(9,10)11/h3,14H,2,4H2,1H3,(H,12,13).
What are the key properties of ethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate has a molecular weight of 317.25 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 82706762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).