4-(4-bromo-1H-pyrazol-1-yl)-N-cyclopropylbenzene-1-sulfonamide

• ChemBase ID: 290956
• Molecular Formular: C12H12BrN3O2S
• Molecular Mass: 342.21158
• Monoisotopic Mass: 340.98335964
• SMILES: O=S(=O)(c1ccc(n2ncc(Br)c2)cc1)NC1CC1
• Canonical SMILES: Brc1cnn(c1)c1ccc(cc1)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C12H12BrN3O2S/c13-9-7-14-16(8-9)11-3-5-12(6-4-11)19(17,18)15-10-1-2-10/h3-8,10,15H,1-2H2
• InChIKey: JXCHVMFLGDMUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-1H-pyrazol-1-yl)-N-cyclopropylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(4-bromopyrazol-1-yl)-N-cyclopropylbenzenesulfonamide
• Synonyms: 4-(4-Bromo-1H-pyrazol-1-yl)-N-cyclopropylbenzenesulfonamide

Database IDs

• CAS Number: 1199773-34-6
• PubChem SID: 180676487
• PubChem CID: 53216992

CALCULATED PROPERTIES

• Acid pKa: 10.658767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1230757
• LogD (pH = 7.4): 2.1228762
• Log P: 2.1230884
• Molar Refractivity: 76.3083 cm^3
• Polarizability: 30.332962 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%