2-(1-methyl-1H-pyrazole-4-sulfonamido)propanoic acid

• ChemBase ID: 236759
• Molecular Formular: C7H11N3O4S
• Molecular Mass: 233.24494
• Monoisotopic Mass: 233.04702685
• SMILES: S(=O)(=O)(c1cn(nc1)C)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C7H11N3O4S/c1-5(7(11)12)9-15(13,14)6-3-8-10(2)4-6/h3-5,9H,1-2H3,(H,11,12)
• InChIKey: PDQYCGDANCOGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazole-4-sulfonamido)propanoic acid
• IUPAC Traditional name: 2-(1-methylpyrazole-4-sulfonamido)propanoic acid
• Synonyms: 2-(1-methyl-1H-pyrazole-4-sulfonamido)propanoic acid

Database IDs

• MDL Number: MFCD11649624
• PubChem SID: 164292669
• PubChem CID: 43172826

CALCULATED PROPERTIES

• Acid pKa: 2.7364063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4207425
• LogD (pH = 7.4): -4.2282343
• Log P: -0.72243977
• Molar Refractivity: 62.5945 cm^3
• Polarizability: 20.460274 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.294

Product Information

• Purity: 95%