3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]propanoic acid

• ChemBase ID: 281368
• Molecular Formular: C7H11N3O4S
• Molecular Mass: 233.24494
• Monoisotopic Mass: 233.04702685
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)NCc1n[nH]cc1
• InChI: InChI=1S/C7H11N3O4S/c11-7(12)2-4-15(13,14)9-5-6-1-3-8-10-6/h1,3,9H,2,4-5H2,(H,8,10)(H,11,12)
• InChIKey: SBRUXTGUCISCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]propanoic acid
• IUPAC Traditional name: 3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]propanoic acid
• Synonyms: 3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]propanoic acid

Database IDs

• MDL Number: MFCD14650828
• PubChem SID: 180666899
• PubChem CID: 54595421

CALCULATED PROPERTIES

• Acid pKa: 3.4724889
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3643675
• LogD (pH = 7.4): -4.722884
• Log P: -1.4855776
• Molar Refractivity: 51.6492 cm^3
• Polarizability: 20.554426 Å^3
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.079

Product Information

• Purity: 95%