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

• ChemBase ID: 271398
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: n1(ncc(c1)C)CC1NCCCC1
• Canonical SMILES: Cc1cnn(c1)CC1CCCCN1
• InChI: InChI=1S/C10H17N3/c1-9-6-12-13(7-9)8-10-4-2-3-5-11-10/h6-7,10-11H,2-5,8H2,1H3
• InChIKey: YEHYQERBJJPPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16075588
• PubChem SID: 164327308
• PubChem CID: 54592629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7495035
• LogD (pH = 7.4): -0.92937714
• Log P: 1.460257
• Molar Refractivity: 64.5392 cm^3
• Polarizability: 20.666403 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%