5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid

C8H10F3N3O5S — CID 63826976

IUPAC5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C8H10F3N3O5S/c9-8(10,11)4-19-2-1-13-20(17,18)6-5(7(15)16)3-12-14-6/h3,13H,1-2,4H2,(H,12,14)(H,15,16)
InChIKeyPVJGWEKDGQUBCQ-UHFFFAOYSA-N
MW317.25 g/mol
LogP-0.03
Rot. Bonds7

About 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid

5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 63826976) has the molecular formula C8H10F3N3O5S and a molecular weight of 317.25 g/mol. Its IUPAC name is 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid
PubChem CID63826976
Molecular FormulaC8H10F3N3O5S
Molecular Weight317.25 g/mol
Exact Mass317.03
IUPAC Name5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)NCCOCC(F)(F)F
InChIInChI=1S/C8H10F3N3O5S/c9-8(10,11)4-19-2-1-13-20(17,18)6-5(7(15)16)3-12-14-6/h3,13H,1-2,4H2,(H,12,14)(H,15,16)
InChIKeyPVJGWEKDGQUBCQ-UHFFFAOYSA-N
XLogP-0.03
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid (CID 63826976) is 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1S(=O)(=O)NCCOCC(F)(F)F.
What is the InChIKey of 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is PVJGWEKDGQUBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O5S/c9-8(10,11)4-19-2-1-13-20(17,18)6-5(7(15)16)3-12-14-6/h3,13H,1-2,4H2,(H,12,14)(H,15,16).
What are the key properties of 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 317.25 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 63826976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).