3-[(1-methyl-1H-pyrazol-4-yl)sulfamoyl]thiophene-2-carboxylic acid

• ChemBase ID: 267328
• Molecular Formular: C9H9N3O4S2
• Molecular Mass: 287.31546
• Monoisotopic Mass: 287.00344778
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)Nc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)NS(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C9H9N3O4S2/c1-12-5-6(4-10-12)11-18(15,16)7-2-3-17-8(7)9(13)14/h2-5,11H,1H3,(H,13,14)
• InChIKey: AIBPPZUTSBIQSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-pyrazol-4-yl)sulfamoyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(1-methylpyrazol-4-yl)sulfamoyl]thiophene-2-carboxylic acid
• Synonyms: 3-[(1-methyl-1H-pyrazol-4-yl)sulfamoyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12075670
• PubChem SID: 164323238
• PubChem CID: 43430305

CALCULATED PROPERTIES

• Acid pKa: 3.0683565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9981856
• LogD (pH = 7.4): -3.7450316
• Log P: 0.35311708
• Molar Refractivity: 75.9397 cm^3
• Polarizability: 25.050673 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%