2-(1H-pyrazol-1-ylmethyl)piperidine

• ChemBase ID: 271396
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1(nccc1)CC1NCCCC1
• Canonical SMILES: C1CCC(NC1)Cn1cccn1
• InChI: InChI=1S/C9H15N3/c1-2-5-10-9(4-1)8-12-7-3-6-11-12/h3,6-7,9-10H,1-2,4-5,8H2
• InChIKey: ATBQLWNPIRCSIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16075576
• PubChem SID: 164327306
• PubChem CID: 54592627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2605598
• LogD (pH = 7.4): -1.4153104
• Log P: 0.94683564
• Molar Refractivity: 59.498 cm^3
• Polarizability: 18.90155 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.007

Product Information

• Purity: 95%