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

• ChemBase ID: 18549
• Molecular Formular: C11H22Cl2N4
• Molecular Mass: 281.22518
• Monoisotopic Mass: 280.12215208
• SMILES: c1(c(n(nc1C)C)C)CN1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1nn(c(c1CN1CCNCC1)C)C.Cl.Cl
• InChI: InChI=1S/C11H20N4.2ClH/c1-9-11(10(2)14(3)13-9)8-15-6-4-12-5-7-15;;/h12H,4-8H2,1-3H3;2*1H
• InChIKey: GEMQDDCQNZJFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[(trimethylpyrazol-4-yl)methyl]piperazine dihydrochloride
• Synonyms: 1-(1,3,5-Trimethyl-1H-pyrazol-4-ylmethyl)-piperazine dihydrochloride

Database IDs

• MDL Number: MFCD04967259
• PubChem SID: 160981856
• PubChem CID: 45158229

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0358586
• LogD (pH = 7.4): -1.7030647
• Log P: 0.13750577
• Molar Refractivity: 74.0007 cm^3
• Polarizability: 23.949251 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false