4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 71809
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: C1CNCCC1CCn1nccc1
• Canonical SMILES: N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C10H17N3/c1-5-12-13(8-1)9-4-10-2-6-11-7-3-10/h1,5,8,10-11H,2-4,6-7,9H2
• InChIKey: PMCPBDFLUJGCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 4-[2-(1H-Pyrazol-1-yl)ethyl]piperidine

Database IDs

• CAS Number: 1177351-89-1
• MDL Number: MFCD09864355
• PubChem SID: 162037180
• PubChem CID: 28064142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.359643
• LogD (pH = 7.4): -1.9031411
• Log P: 0.87207973
• Molar Refractivity: 64.6138 cm^3
• Polarizability: 20.745037 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT