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

• ChemBase ID: 236946
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: n1[nH]c(cc1c1ccccc1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C14H17N3/c1-2-5-11(6-3-1)13-9-14(17-16-13)12-7-4-8-15-10-12/h1-3,5-6,9,12,15H,4,7-8,10H2,(H,16,17)
• InChIKey: QBZXVBLHBBDFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21966096
• PubChem SID: 164292856
• PubChem CID: 71695443

CALCULATED PROPERTIES

• Acid pKa: 14.610027
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9076166
• LogD (pH = 7.4): -0.054785497
• Log P: 2.2991745
• Molar Refractivity: 69.7863 cm^3
• Polarizability: 28.081902 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.46

Product Information

• Purity: 95%