5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid

C6H6F3N3O5S — CID 82706093

IUPAC5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C6H6F3N3O5S/c7-6(8,9)2-17-12-18(15,16)4-3(5(13)14)1-10-11-4/h1,12H,2H2,(H,10,11)(H,13,14)
InChIKeyHDDBWOCTXBGICH-UHFFFAOYSA-N
MW289.19 g/mol
LogP-0.12
Rot. Bonds5

About 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid

5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 82706093) has the molecular formula C6H6F3N3O5S and a molecular weight of 289.19 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid
PubChem CID82706093
Molecular FormulaC6H6F3N3O5S
Molecular Weight289.19 g/mol
Exact Mass289.00
IUPAC Name5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C6H6F3N3O5S/c7-6(8,9)2-17-12-18(15,16)4-3(5(13)14)1-10-11-4/h1,12H,2H2,(H,10,11)(H,13,14)
InChIKeyHDDBWOCTXBGICH-UHFFFAOYSA-N
XLogP-0.12
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid (CID 82706093) is 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1S(=O)(=O)NOCC(F)(F)F.
What is the InChIKey of 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is HDDBWOCTXBGICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O5S/c7-6(8,9)2-17-12-18(15,16)4-3(5(13)14)1-10-11-4/h1,12H,2H2,(H,10,11)(H,13,14).
What are the key properties of 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid?
5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 289.19 g/mol, XLogP of -0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82706093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).