1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-pyrazole-4-carboxylic acid dihydrochloride

• ChemBase ID: 235534
• Molecular Formular: C11H18Cl2N4O3
• Molecular Mass: 325.19162
• Monoisotopic Mass: 324.07559582
• SMILES: c1(cn(nc1)CC(=O)N1CCN(CC1)C)C(=O)O.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)Cn1ncc(c1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C11H16N4O3.2ClH/c1-13-2-4-14(5-3-13)10(16)8-15-7-9(6-12-15)11(17)18;;/h6-7H,2-5,8H2,1H3,(H,17,18);2*1H
• InChIKey: XMEHDFPFMAKFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-pyrazole-4-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid dihydrochloride
• Synonyms: 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-pyrazole-4-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD22056431
• PubChem SID: 164291444
• PubChem CID: 71755536

CALCULATED PROPERTIES

• Acid pKa: 3.4250152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6600418
• LogD (pH = 7.4): -4.0782604
• Log P: -3.6580493
• Molar Refractivity: 75.9679 cm^3
• Polarizability: 24.463839 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.791

Product Information

• Purity: 95%