5-amino-1-(4-methylbenzenesulfonyl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 246664
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: n1(S(=O)(=O)c2ccc(cc2)C)c(cc(=O)[nH]1)N
• Canonical SMILES: Nc1cc(=O)[nH]n1S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H11N3O3S/c1-7-2-4-8(5-3-7)17(15,16)13-9(11)6-10(14)12-13/h2-6H,11H2,1H3,(H,12,14)
• InChIKey: MFQYZJGZHOOVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(4-methylbenzenesulfonyl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-amino-1-(4-methylbenzenesulfonyl)-2H-pyrazol-3-one
• Synonyms: 5-amino-1-(4-methylbenzenesulfonyl)-2,3-dihydro-1H-pyrazol-3-one

Database IDs

• PubChem SID: 164302574
• PubChem CID: 11834379

CALCULATED PROPERTIES

• Acid pKa: 7.266245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5154526
• LogD (pH = 7.4): 0.21159342
• Log P: 0.5219838
• Molar Refractivity: 72.3198 cm^3
• Polarizability: 24.342022 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.283

Product Information

• Purity: 95%