1-{[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl}piperidine-3-carboxylic acid

• ChemBase ID: 122215
• Molecular Formular: C12H17F2N3O4S
• Molecular Mass: 337.3428864
• Monoisotopic Mass: 337.09078348
• SMILES: S(=O)(=O)(c1c(n(nc1C)C(F)F)C)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C(F)F
• InChI: InChI=1S/C12H17F2N3O4S/c1-7-10(8(2)17(15-7)12(13)14)22(20,21)16-5-3-4-9(6-16)11(18)19/h9,12H,3-6H2,1-2H3,(H,18,19)
• InChIKey: NNZWLENXMIIWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-ylsulfonyl]piperidine-3-carboxylic acid
• Synonyms: 1-((1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 162216568
• PubChem CID: 16394839

CALCULATED PROPERTIES

• Acid pKa: 3.8195357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7443288
• LogD (pH = 7.4): -2.3131518
• Log P: 0.9411966
• Molar Refractivity: 84.8907 cm^3
• Polarizability: 28.463144 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true