3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 139175
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: CC1=NN(C(=O)C1)c1cccc(c1)S(=O)(=O)N
• Canonical SMILES: CC1=NN(C(=O)C1)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C10H11N3O3S/c1-7-5-10(14)13(12-7)8-3-2-4-9(6-8)17(11,15)16/h2-4,6H,5H2,1H3,(H2,11,15,16)
• InChIKey: ASVVGQURNHNITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide
• Synonyms: 3-Methyl-1-(3′-sulfoamidophenyl)-5-pyrazolone; 3-(4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)benzenesulphonamide; 3-甲基-1-(3′-磺酰胺基苯基)-5-吡唑啉酮

Database IDs

• CAS Number: 89-29-2
• EC Number: 201-895-2
• MDL Number: MFCD00035707
• PubChem SID: 24880066; 162233423
• PubChem CID: 66634

CALCULATED PROPERTIES

• Acid pKa: 9.984162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13271877
• LogD (pH = 7.4): 0.13173041
• Log P: 0.1327314
• Molar Refractivity: 61.6504 cm^3
• Polarizability: 24.238031 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-206 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H11N3O3S

DETAILS

Sigma Aldrich - 562971

Packaging
25 g in glass bottle