3-amino-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-sulfonamide

• ChemBase ID: 277056
• Molecular Formular: C11H14N4O3S
• Molecular Mass: 282.31886
• Monoisotopic Mass: 282.07866133
• SMILES: S(=O)(=O)(c1c(n[nH]c1)N)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNS(=O)(=O)c1c[nH]nc1N
• InChI: InChI=1S/C11H14N4O3S/c1-18-9-4-2-8(3-5-9)6-14-19(16,17)10-7-13-15-11(10)12/h2-5,7,14H,6H2,1H3,(H3,12,13,15)
• InChIKey: LIXGMHZMUBXDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 3-amino-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-sulfonamide
• Synonyms: 3-amino-N-(4-methoxybenzyl)-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD12522342
• PubChem SID: 164332966
• PubChem CID: 54594471

CALCULATED PROPERTIES

• Acid pKa: 8.6404295
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.43887627
• LogD (pH = 7.4): 0.41802636
• Log P: 0.43947008
• Molar Refractivity: 72.8897 cm^3
• Polarizability: 27.574883 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -0.599

Product Information

• Purity: 95%