2H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one

• ChemBase ID: 238022
• Molecular Formular: C5H4N4O
• Molecular Mass: 136.11146
• Monoisotopic Mass: 136.03851077
• SMILES: c12c(c[nH]n2)cn[nH]c1=O
• Canonical SMILES: O=c1[nH]ncc2c1n[nH]c2
• InChI: InChI=1S/C5H4N4O/c10-5-4-3(1-6-8-4)2-7-9-5/h1-2H,(H,6,8)(H,9,10)
• InChIKey: QICFIUZWDPJRQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one
• IUPAC Traditional name: 2H,6H-pyrazolo[3,4-d]pyridazin-7-one
• Synonyms: 2H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one

Database IDs

• MDL Number: MFCD22375326
• PubChem SID: 164293932
• PubChem CID: 15451646

CALCULATED PROPERTIES

• Acid pKa: 9.005517
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32020944
• LogD (pH = 7.4): -0.330486
• Log P: -0.32007676
• Molar Refractivity: 35.4929 cm^3
• Polarizability: 11.929879 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): -1.481

Product Information

• Purity: 95%