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

• ChemBase ID: 17811
• Molecular Formular: C11H17N3O4S
• Molecular Mass: 287.33538
• Monoisotopic Mass: 287.09397704
• SMILES: S(=O)(=O)(c1c(nn(c1)C)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cn(nc1C)C
• InChI: InChI=1S/C11H17N3O4S/c1-8-10(7-13(2)12-8)19(17,18)14-5-3-9(4-6-14)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)
• InChIKey: QWMVFOAJYDWWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,3-dimethylpyrazol-4-ylsulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylic acid; 1-(1,3-Dimethyl-1H-pyrazole-4-sulfonyl)-piperidine-4-carboxylic acid

Database IDs

• CAS Number: 925145-54-6
• MDL Number: MFCD06740540
• PubChem SID: 160981118
• PubChem CID: 3164934

CALCULATED PROPERTIES

• Acid pKa: 3.3527164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.48173
• LogD (pH = 7.4): -3.7573426
• Log P: -0.4607624
• Molar Refractivity: 79.8861 cm^3
• Polarizability: 26.941818 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false