3-(4-sulfamoyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 266588
• Molecular Formular: C6H9N3O4S
• Molecular Mass: 219.21836
• Monoisotopic Mass: 219.03137678
• SMILES: S(=O)(=O)(c1cn(nc1)CCC(=O)O)N
• Canonical SMILES: OC(=O)CCn1ncc(c1)S(=O)(=O)N
• InChI: InChI=1S/C6H9N3O4S/c7-14(12,13)5-3-8-9(4-5)2-1-6(10)11/h3-4H,1-2H2,(H,10,11)(H2,7,12,13)
• InChIKey: GIEBWAUBLVZQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-sulfamoyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-sulfamoylpyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-sulfamoyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD12188504
• PubChem SID: 164322498
• PubChem CID: 43513550

CALCULATED PROPERTIES

• Acid pKa: 3.0418205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7036014
• LogD (pH = 7.4): -4.753575
• Log P: -1.2778673
• Molar Refractivity: 57.9033 cm^3
• Polarizability: 18.727573 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): -1.328

Product Information

• Purity: 95%