1-(2-methoxyphenyl)-1H-pyrazole-4-sulfonamide

• ChemBase ID: 284084
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: S(=O)(=O)(c1cn(nc1)c1c(OC)cccc1)N
• Canonical SMILES: COc1ccccc1n1ncc(c1)S(=O)(=O)N
• InChI: InChI=1S/C10H11N3O3S/c1-16-10-5-3-2-4-9(10)13-7-8(6-12-13)17(11,14)15/h2-7H,1H3,(H2,11,14,15)
• InChIKey: GXHUYUGMPHMIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 1-(2-methoxyphenyl)pyrazole-4-sulfonamide
• Synonyms: 1-(2-methoxyphenyl)-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD18057055
• PubChem SID: 180669615
• PubChem CID: 54595860

CALCULATED PROPERTIES

• Acid pKa: 9.122066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50733095
• LogD (pH = 7.4): 0.5002031
• Log P: 0.5074238
• Molar Refractivity: 63.0408 cm^3
• Polarizability: 25.244566 Å^3
• Polar Surface Area: 87.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.808

Product Information

• Purity: 95%