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

• ChemBase ID: 271402
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: n1(ncc(c1)C)CC1CCNCC1
• Canonical SMILES: Cc1cnn(c1)CC1CCNCC1
• InChI: InChI=1S/C10H17N3/c1-9-6-12-13(7-9)8-10-2-4-11-5-3-10/h6-7,10-11H,2-5,8H2,1H3
• InChIKey: PZPOBTXTOJZDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1211465-56-3
• MDL Number: MFCD15143200
• PubChem SID: 164327312
• PubChem CID: 46318291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2127087
• LogD (pH = 7.4): -1.7531544
• Log P: 1.0188862
• Molar Refractivity: 64.977 cm^3
• Polarizability: 20.666468 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%