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

• ChemBase ID: 271358
• Molecular Formular: C11H20N4
• Molecular Mass: 208.3033
• Monoisotopic Mass: 208.16879666
• SMILES: c1(c(n(nc1C)C)C)CN1CCNCC1
• Canonical SMILES: Cc1nn(c(c1CN1CCNCC1)C)C
• InChI: InChI=1S/C11H20N4/c1-9-11(10(2)14(3)13-9)8-15-6-4-12-5-7-15/h12H,4-8H2,1-3H3
• InChIKey: SNHLSCHBRJBXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 957514-00-0
• MDL Number: MFCD03422553
• PubChem SID: 164327268
• PubChem CID: 6485353

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

Physical Property

• Hydrophobicity(logP): 0.428

Product Information

• Purity: 95%