1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 28299
• Molecular Formular: C10H15N3O4S
• Molecular Mass: 273.3088
• Monoisotopic Mass: 273.07832698
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cnn(c1)C
• InChI: InChI=1S/C10H15N3O4S/c1-12-7-9(6-11-12)18(16,17)13-4-2-8(3-5-13)10(14)15/h6-8H,2-5H2,1H3,(H,14,15)
• InChIKey: RKYIHXMEFXISKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1-methylpyrazol-4-ylsulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-Methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• CAS Number: 925178-99-0
• MDL Number: MFCD07400409
• PubChem SID: 160991606
• PubChem CID: 6496746

CALCULATED PROPERTIES

• Acid pKa: 3.2332888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7191932
• LogD (pH = 7.4): -3.9119637
• Log P: -0.47240058
• Molar Refractivity: 75.2946 cm^3
• Polarizability: 25.198278 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