1-benzyl-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]piperazine

• ChemBase ID: 83916
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: n1(nc(C)cc1C)CN1CCN(CC1)Cc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H24N4/c1-15-12-16(2)21(18-15)14-20-10-8-19(9-11-20)13-17-6-4-3-5-7-17/h3-7,12H,8-11,13-14H2,1-2H3
• InChIKey: ZJNVVRZXDOPNKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]piperazine
• IUPAC Traditional name: 1-benzyl-4-[(3,5-dimethylpyrazol-1-yl)methyl]piperazine
• Synonyms: 1-benzyl-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]piperazine

Database IDs

• MDL Number: MFCD01764172
• PubChem SID: 162071032
• PubChem CID: 2781114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.028749509
• LogD (pH = 7.4): 1.7363218
• Log P: 2.4323754
• Molar Refractivity: 98.1939 cm^3
• Polarizability: 33.648678 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true