4-[2-methanesulfonyl-5-(trifluoromethyl)benzoyl]-1,3-dimethyl-1H-pyrazol-5-ol

• ChemBase ID: 157221
• Molecular Formular: C14H13F3N2O4S
• Molecular Mass: 362.3242296
• Monoisotopic Mass: 362.05481257
• SMILES: Cc1c(c(n(n1)C)O)C(=O)c1cc(ccc1S(=O)(=O)C)C(F)(F)F
• Canonical SMILES: Cc1nn(c(c1C(=O)c1cc(ccc1S(=O)(=O)C)C(F)(F)F)O)C
• InChI: InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-6-8(14(15,16)17)4-5-10(9)24(3,22)23/h4-6,21H,1-3H3
• InChIKey: FGOZZQXCSFSRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-methanesulfonyl-5-(trifluoromethyl)benzoyl]-1,3-dimethyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 4-[2-methanesulfonyl-5-(trifluoromethyl)benzoyl]-2,5-dimethylpyrazol-3-ol
• Synonyms: Pyrasulfotole; (5-Hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone; (5-Hydroxy-1,3-dimethylpyrazol-4-yl)(α,α,α-trifluoro-2-mesyl-p-tolyl)methanone; 磺酰草吡唑; (5-羟基-1,3-二甲基吡唑-4-基)(α,α,α-三氟-2-甲磺酰基-p-甲苯基)甲酮; (5-羟基-1,3-二甲基-1H-吡唑-4-基)[2-(甲磺酰)-4-(三氟甲基)苯基]甲酮

Database IDs

• PubChem SID: 162251358
• PubChem CID: 71312429

CALCULATED PROPERTIES

• Acid pKa: 5.598863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.900882
• LogD (pH = 7.4): 0.79780334
• Log P: 2.145712
• Molar Refractivity: 91.3399 cm^3
• Polarizability: 30.266762 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 1
• Risk Statements: 52/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H13F3N2O4S

DETAILS

Sigma Aldrich - 32973

Legal Information
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