1-(1-methyl-1H-pyrazol-4-yl)piperazine

• ChemBase ID: 285402
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: c1(cn(nc1)C)N1CCNCC1
• Canonical SMILES: Cn1ncc(c1)N1CCNCC1
• InChI: InChI=1S/C8H14N4/c1-11-7-8(6-10-11)12-4-2-9-3-5-12/h6-7,9H,2-5H2,1H3
• InChIKey: CEDXNHGVYPISPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-4-yl)piperazine
• IUPAC Traditional name: 1-(1-methylpyrazol-4-yl)piperazine
• Synonyms: 1-(1-methyl-1H-pyrazol-4-yl)piperazine

Database IDs

• MDL Number: MFCD12164657
• PubChem SID: 180670933
• PubChem CID: 56828582

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9981725
• LogD (pH = 7.4): -1.4418766
• Log P: -0.026778625
• Molar Refractivity: 60.1454 cm^3
• Polarizability: 18.196926 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): -0.031

Product Information

• Purity: 95%