ethyl 5-sulfamoyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 261612
• Molecular Formular: C6H9N3O4S
• Molecular Mass: 219.21836
• Monoisotopic Mass: 219.03137678
• SMILES: c1(S(=O)(=O)N)c(C(=O)OCC)cn[nH]1
• Canonical SMILES: CCOC(=O)c1cn[nH]c1S(=O)(=O)N
• InChI: InChI=1S/C6H9N3O4S/c1-2-13-6(10)4-3-8-9-5(4)14(7,11)12/h3H,2H2,1H3,(H,8,9)(H2,7,11,12)
• InChIKey: DRGFACPVELPILD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-sulfamoyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-sulfamoyl-2H-pyrazole-4-carboxylate
• Synonyms: ethyl 5-sulfamoyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD09737917
• PubChem SID: 164317522
• PubChem CID: 3024591

CALCULATED PROPERTIES

• Acid pKa: 4.3098726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.744759
• LogD (pH = 7.4): -2.2648492
• Log P: -0.6669635
• Molar Refractivity: 47.9305 cm^3
• Polarizability: 18.943653 Å^3
• Polar Surface Area: 115.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -0.673

Product Information

• Purity: 95%