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

• ChemBase ID: 267514
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(c[nH]nc1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1c[nH]nc1
• InChI: InChI=1S/C8H13N3/c1-3-9-4-2-7(1)8-5-10-11-6-8/h5-7,9H,1-4H2,(H,10,11)
• InChIKey: PXQUZLDSPUWIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 147081-85-4
• MDL Number: MFCD11042727
• PubChem SID: 164323424
• PubChem CID: 28605195

CALCULATED PROPERTIES

• Acid pKa: 15.489623
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8356779
• LogD (pH = 7.4): -2.119388
• Log P: 0.38249472
• Molar Refractivity: 45.1664 cm^3
• Polarizability: 17.060667 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.212

Product Information

• Purity: 95%; 98%