3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid

C5H4F3N3O4S — CID 64528666

IUPAC3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C5H4F3N3O4S/c6-5(7,8)16(14,15)11-3-1-2(4(12)13)9-10-3/h1H,(H,12,13)(H2,9,10,11)
InChIKeyAOMVUHFAZQXAHB-UHFFFAOYSA-N
MW259.17 g/mol
LogP0.37
Rot. Bonds3

About 3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid

3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid (PubChem CID 64528666) has the molecular formula C5H4F3N3O4S and a molecular weight of 259.17 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid
PubChem CID64528666
Molecular FormulaC5H4F3N3O4S
Molecular Weight259.17 g/mol
Exact Mass258.99
IUPAC Name3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C5H4F3N3O4S/c6-5(7,8)16(14,15)11-3-1-2(4(12)13)9-10-3/h1H,(H,12,13)(H2,9,10,11)
InChIKeyAOMVUHFAZQXAHB-UHFFFAOYSA-N
XLogP0.37
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid (CID 64528666) is 3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(NS(=O)(=O)C(F)(F)F)n[nH]1.
What is the InChIKey of 3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid?
The InChIKey is AOMVUHFAZQXAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O4S/c6-5(7,8)16(14,15)11-3-1-2(4(12)13)9-10-3/h1H,(H,12,13)(H2,9,10,11).
What are the key properties of 3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid?
3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid has a molecular weight of 259.17 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonylamino)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 64528666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).