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

• ChemBase ID: 267516
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: c1(cn(nc1)CC)C1CCNCC1
• Canonical SMILES: CCn1ncc(c1)C1CCNCC1
• InChI: InChI=1S/C10H17N3/c1-2-13-8-10(7-12-13)9-3-5-11-6-4-9/h7-9,11H,2-6H2,1H3
• InChIKey: RJJVORCLCTXFLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17219504
• PubChem SID: 164323426
• PubChem CID: 50987960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.355006
• LogD (pH = 7.4): -1.6366758
• Log P: 0.86297876
• Molar Refractivity: 65.131 cm^3
• Polarizability: 20.664873 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%