3-(piperazin-1-yl)-6-(1H-pyrazol-1-yl)pyridazine

• ChemBase ID: 258723
• Molecular Formular: C11H14N6
• Molecular Mass: 230.26906
• Monoisotopic Mass: 230.12799448
• SMILES: n1(c2nnc(N3CCNCC3)cc2)nccc1
• Canonical SMILES: N1CCN(CC1)c1ccc(nn1)n1cccn1
• InChI: InChI=1S/C11H14N6/c1-4-13-17(7-1)11-3-2-10(14-15-11)16-8-5-12-6-9-16/h1-4,7,12H,5-6,8-9H2
• InChIKey: DFTUYOPODMVFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-6-(1H-pyrazol-1-yl)pyridazine
• IUPAC Traditional name: 3-(piperazin-1-yl)-6-(pyrazol-1-yl)pyridazine
• Synonyms: 3-(piperazin-1-yl)-6-(1H-pyrazol-1-yl)pyridazine

Database IDs

• MDL Number: MFCD11814078
• PubChem SID: 164314633
• PubChem CID: 39870750

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.334167
• LogD (pH = 7.4): -0.76309365
• Log P: 0.62265253
• Molar Refractivity: 67.9371 cm^3
• Polarizability: 24.262743 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): -0.301

Product Information

• Purity: 95%