2-(4-sulfamoyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 266096
• Molecular Formular: C5H7N3O4S
• Molecular Mass: 205.19178
• Monoisotopic Mass: 205.01572672
• SMILES: S(=O)(=O)(c1cn(nc1)CC(=O)O)N
• Canonical SMILES: OC(=O)Cn1ncc(c1)S(=O)(=O)N
• InChI: InChI=1S/C5H7N3O4S/c6-13(11,12)4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)(H2,6,11,12)
• InChIKey: MELFTMQIKRPKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-sulfamoyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-sulfamoylpyrazol-1-yl)acetic acid
• Synonyms: 2-(4-sulfamoyl-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD12187432
• PubChem SID: 164322006
• PubChem CID: 43511006

CALCULATED PROPERTIES

• Acid pKa: 2.5845304
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.339554
• LogD (pH = 7.4): -5.028699
• Log P: -1.5148801
• Molar Refractivity: 53.2039 cm^3
• Polarizability: 16.928717 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -1.471

Product Information

• Purity: 95%