3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid

C8H10F3N3O5S — CID 82706669

IUPAC3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(S(=O)(=O)NOCC(F)(F)F)cn1
InChIInChI=1S/C8H10F3N3O5S/c9-8(10,11)5-19-13-20(17,18)6-3-12-14(4-6)2-1-7(15)16/h3-4,13H,1-2,5H2,(H,15,16)
InChIKeyHXBNYBSEQYJNAE-UHFFFAOYSA-N
MW317.25 g/mol
LogP0.13
Rot. Bonds7

About 3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid

3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid (PubChem CID 82706669) has the molecular formula C8H10F3N3O5S and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid
PubChem CID82706669
Molecular FormulaC8H10F3N3O5S
Molecular Weight317.25 g/mol
Exact Mass317.03
IUPAC Name3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(S(=O)(=O)NOCC(F)(F)F)cn1
InChIInChI=1S/C8H10F3N3O5S/c9-8(10,11)5-19-13-20(17,18)6-3-12-14(4-6)2-1-7(15)16/h3-4,13H,1-2,5H2,(H,15,16)
InChIKeyHXBNYBSEQYJNAE-UHFFFAOYSA-N
XLogP0.13
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 50.13
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 3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid (CID 82706669) is 3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(S(=O)(=O)NOCC(F)(F)F)cn1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid?
The InChIKey is HXBNYBSEQYJNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O5S/c9-8(10,11)5-19-13-20(17,18)6-3-12-14(4-6)2-1-7(15)16/h3-4,13H,1-2,5H2,(H,15,16).
What are the key properties of 3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid?
3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid has a molecular weight of 317.25 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethoxysulfamoyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 82706669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).