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

• ChemBase ID: 236947
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: c1([nH]nc(c1)CC)C1CNCCC1
• Canonical SMILES: CCc1n[nH]c(c1)C1CCCNC1
• InChI: InChI=1S/C10H17N3/c1-2-9-6-10(13-12-9)8-4-3-5-11-7-8/h6,8,11H,2-5,7H2,1H3,(H,12,13)
• InChIKey: DTPIANJCMUYPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196638
• PubChem SID: 164292857
• PubChem CID: 71755819

CALCULATED PROPERTIES

• Acid pKa: 15.028507
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1117811
• LogD (pH = 7.4): -1.2755196
• Log P: 1.0980048
• Molar Refractivity: 54.2405 cm^3
• Polarizability: 20.663744 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.16

Product Information

• Purity: 95%