3-(1-methyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 261389
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: c1(n(ncc1)C)C1CNCCC1
• Canonical SMILES: Cn1nccc1C1CCCNC1
• InChI: InChI=1S/C9H15N3/c1-12-9(4-6-11-12)8-3-2-5-10-7-8/h4,6,8,10H,2-3,5,7H2,1H3
• InChIKey: KFLUIGJBFHESJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 3-(2-methylpyrazol-3-yl)piperidine
• Synonyms: 3-(1-methyl-1H-pyrazol-5-yl)piperidine

Database IDs

• MDL Number: MFCD16990615
• PubChem SID: 164317299
• PubChem CID: 50989017

CALCULATED PROPERTIES

• Molar Refractivity: 60.2381 cm^3
• Polarizability: 18.820553 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8183906
• LogD (pH = 7.4): -1.9800507
• Log P: 0.38977492

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.378

Product Information

• Purity: 95%