1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazine dihydrochloride

• ChemBase ID: 275425
• Molecular Formular: C14H20Cl2N4
• Molecular Mass: 315.2414
• Monoisotopic Mass: 314.10650202
• SMILES: n1(ncc(c1)CN1CCNCC1)c1ccccc1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1cnn(c1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H18N4.2ClH/c1-2-4-14(5-3-1)18-12-13(10-16-18)11-17-8-6-15-7-9-17;;/h1-5,10,12,15H,6-9,11H2;2*1H
• InChIKey: QSUFGHUCTQOLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[(1-phenylpyrazol-4-yl)methyl]piperazine dihydrochloride
• Synonyms: 1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazine dihydrochloride

Database IDs

• MDL Number: MFCD18917352
• PubChem SID: 164331335
• PubChem CID: 54593674

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6734028
• LogD (pH = 7.4): -0.35317132
• Log P: 1.4645327
• Molar Refractivity: 73.7178 cm^3
• Polarizability: 28.971123 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 1.929

Product Information

• Purity: 95%