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

• ChemBase ID: 250287
• Molecular Formular: C11H18ClN3O4S
• Molecular Mass: 323.79632
• Monoisotopic Mass: 323.07065475
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCC(C(=O)O)CC1.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1c(C)n[nH]c1C.Cl
• InChI: InChI=1S/C11H17N3O4S.ClH/c1-7-10(8(2)13-12-7)19(17,18)14-5-3-9(4-6-14)11(15)16;/h9H,3-6H2,1-2H3,(H,12,13)(H,15,16);1H
• InChIKey: KEYNWMOPRNZBRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07343817
• PubChem SID: 164306197
• PubChem CID: 6603311

CALCULATED PROPERTIES

• Acid pKa: 3.5669627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2189755
• LogD (pH = 7.4): -3.628419
• Log P: -0.4369745
• Molar Refractivity: 69.8198 cm^3
• Polarizability: 26.944424 Å^3
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 180°C
• Hydrophobicity(logP): 0.05

Product Information

• Purity: 95%
• Salt Data: HCl