1-[2-(1H-pyrazol-1-yl)ethyl]piperazine

• ChemBase ID: 118555
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: n1(nccc1)CCN1CCNCC1
• Canonical SMILES: N1CCN(CC1)CCn1cccn1
• InChI: InChI=1S/C9H16N4/c1-2-11-13(5-1)9-8-12-6-3-10-4-7-12/h1-2,5,10H,3-4,6-9H2
• InChIKey: ZPTBMAUXTXJLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-pyrazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(pyrazol-1-yl)ethyl]piperazine
• Synonyms: 1-[2-(1H-pyrazol-1-yl)ethyl]piperazine

Database IDs

• MDL Number: MFCD14678763
• PubChem SID: 162098471
• PubChem CID: 22321757

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.308714
• LogD (pH = 7.4): -1.9723939
• Log P: -0.11617796
• Molar Refractivity: 63.7359 cm^3
• Polarizability: 20.427814 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.983

Product Information

• Purity: 95+%