4-(3,5-dimethyl-1H-pyrazol-1-yl)benzene-1-sulfonic acid

• ChemBase ID: 240750
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: n1(nc(cc1C)C)c1ccc(S(=O)(=O)O)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C11H12N2O3S/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)17(14,15)16/h3-7H,1-2H3,(H,14,15,16)
• InChIKey: WQRCWANXNSXVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)benzenesulfonic acid
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzene-1-sulfonic acid

Database IDs

• MDL Number: MFCD03216931
• PubChem SID: 164296660
• PubChem CID: 2772739

CALCULATED PROPERTIES

• Acid pKa: -1.9287958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8051984
• LogD (pH = 7.4): -0.8054925
• Log P: -0.71797615
• Molar Refractivity: 64.7834 cm^3
• Polarizability: 25.525862 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.053

Product Information

• Purity: 95%