2-(1H-pyrazol-4-yl)piperidine

• ChemBase ID: 274559
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(c[nH]nc1)C1NCCCC1
• Canonical SMILES: C1CCC(NC1)c1c[nH]nc1
• InChI: InChI=1S/C8H13N3/c1-2-4-9-8(3-1)7-5-10-11-6-7/h5-6,8-9H,1-4H2,(H,10,11)
• InChIKey: QNOKDKCXNOEKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-4-yl)piperidine
• IUPAC Traditional name: 2-(1H-pyrazol-4-yl)piperidine
• Synonyms: 2-(1H-pyrazol-4-yl)piperidine

Database IDs

• MDL Number: MFCD18838882
• PubChem SID: 164330469
• PubChem CID: 54593248

CALCULATED PROPERTIES

• Acid pKa: 14.189079
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3537667
• LogD (pH = 7.4): -1.000764
• Log P: 0.74591184
• Molar Refractivity: 44.8056 cm^3
• Polarizability: 17.135715 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.592

Product Information

• Purity: 95%