2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 307136
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: n1(nccc1)CCC1NCCCC1
• Canonical SMILES: C1CCC(NC1)CCn1cccn1
• InChI: InChI=1S/C10H17N3/c1-2-6-11-10(4-1)5-9-13-8-3-7-12-13/h3,7-8,10-11H,1-2,4-6,9H2
• InChIKey: QDMVKNSVSMEHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

Database IDs

• MDL Number: MFCD09756526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2263792
• LogD (pH = 7.4): -1.8106341
• Log P: 1.0067954
• Molar Refractivity: 64.3634 cm^3
• Polarizability: 20.745035 Å^3
• Polar Surface Area: 29.85 Å^2