4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 42583
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(n[nH]c(c1)C1CCNCC1)c1occc1
• Canonical SMILES: N1CCC(CC1)c1[nH]nc(c1)c1ccco1
• InChI: InChI=1S/C12H15N3O/c1-2-12(16-7-1)11-8-10(14-15-11)9-3-5-13-6-4-9/h1-2,7-9,13H,3-6H2,(H,14,15)
• InChIKey: QZJXKXUEPLFGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 4-[5-(furan-2-yl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 4-[3-(2-Furyl)-1H-pyrazol-5-yl]piperidine

Database IDs

• MDL Number: MFCD00665128
• PubChem SID: 162047346
• PubChem CID: 2764503

CALCULATED PROPERTIES

• Acid pKa: 13.908859
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9046485
• LogD (pH = 7.4): -1.2571235
• Log P: 1.3178644
• Molar Refractivity: 62.276 cm^3
• Polarizability: 24.89474 Å^3
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%