3-(1H-pyrazol-4-yl)piperidine

• ChemBase ID: 267517
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(c[nH]nc1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1c[nH]nc1
• InChI: InChI=1S/C8H13N3/c1-2-7(4-9-3-1)8-5-10-11-6-8/h5-7,9H,1-4H2,(H,10,11)
• InChIKey: LZQLJAMVAKAJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-4-yl)piperidine
• IUPAC Traditional name: 3-(1H-pyrazol-4-yl)piperidine
• Synonyms: 3-(1H-pyrazol-4-yl)piperidine

Database IDs

• MDL Number: MFCD19686210
• PubChem SID: 164323427
• PubChem CID: 53612880

CALCULATED PROPERTIES

• Acid pKa: 15.368129
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7520566
• LogD (pH = 7.4): -1.9633031
• Log P: 0.46044844
• Molar Refractivity: 45.0894 cm^3
• Polarizability: 17.060188 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.362

Product Information

• Purity: 95%