4-(4-bromo-1H-pyrazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 75440
• Molecular Formular: C9H8BrN3O2S
• Molecular Mass: 302.14772
• Monoisotopic Mass: 300.95205951
• SMILES: n1cc(cn1c1ccc(cc1)S(=O)(=O)N)Br
• Canonical SMILES: Brc1cnn(c1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C9H8BrN3O2S/c10-7-5-12-13(6-7)8-1-3-9(4-2-8)16(11,14)15/h1-6H,(H2,11,14,15)
• InChIKey: DMHYMFNRNCUDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-1H-pyrazol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(4-bromopyrazol-1-yl)benzenesulfonamide
• Synonyms: 4-Bromo-1-(4-sulphamoylphenyl)-1H-pyrazole; 4-(4-Bromo-1H-pyrazol-1-yl)benzenesulphonamide 97%

Database IDs

• CAS Number: 957034-91-2
• MDL Number: MFCD09475848
• PubChem SID: 162040358
• PubChem CID: 26369800

CALCULATED PROPERTIES

• Acid pKa: 10.721229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4338356
• LogD (pH = 7.4): 1.433664
• Log P: 1.4338477
• Molar Refractivity: 64.2004 cm^3
• Polarizability: 25.589361 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant