5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid

C8H10F3N3O4S — CID 113326819

IUPAC5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H10F3N3O4S/c9-8(10,11)2-1-3-13-19(17,18)6-5(7(15)16)4-12-14-6/h4,13H,1-3H2,(H,12,14)(H,15,16)
InChIKeyQBEIEEBLTBYSQZ-UHFFFAOYSA-N
MW301.25 g/mol
LogP0.73
Rot. Bonds6

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

5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 113326819) has the molecular formula C8H10F3N3O4S and a molecular weight of 301.25 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid
PubChem CID113326819
Molecular FormulaC8H10F3N3O4S
Molecular Weight301.25 g/mol
Exact Mass301.03
IUPAC Name5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H10F3N3O4S/c9-8(10,11)2-1-3-13-19(17,18)6-5(7(15)16)4-12-14-6/h4,13H,1-3H2,(H,12,14)(H,15,16)
InChIKeyQBEIEEBLTBYSQZ-UHFFFAOYSA-N
XLogP0.73
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid (CID 113326819) is 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1S(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is QBEIEEBLTBYSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O4S/c9-8(10,11)2-1-3-13-19(17,18)6-5(7(15)16)4-12-14-6/h4,13H,1-3H2,(H,12,14)(H,15,16).
What are the key properties of 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid?
5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 301.25 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobutylsulfamoyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 113326819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).