1-(1-methyl-1H-pyrazol-4-yl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride

• ChemBase ID: 280076
• Molecular Formular: C10H18Cl2N4O
• Molecular Mass: 281.18212
• Monoisotopic Mass: 280.08576658
• SMILES: c1(cn(nc1)C)C(=O)CN1CCNCC1.Cl.Cl
• Canonical SMILES: Cn1ncc(c1)C(=O)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H16N4O.2ClH/c1-13-7-9(6-12-13)10(15)8-14-4-2-11-3-5-14;;/h6-7,11H,2-5,8H2,1H3;2*1H
• InChIKey: XFENBELBNDDKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-4-yl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride
• IUPAC Traditional name: 1-(1-methylpyrazol-4-yl)-2-(piperazin-1-yl)ethanone dihydrochloride
• Synonyms: 1-(1-methyl-1H-pyrazol-4-yl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD20441581
• PubChem SID: 180665607
• PubChem CID: 54595344

CALCULATED PROPERTIES

• Acid pKa: 16.184212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.773966
• LogD (pH = 7.4): -2.393996
• Log P: -0.68567646
• Molar Refractivity: 69.5486 cm^3
• Polarizability: 22.334791 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.424

Product Information

• Purity: 95%