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

• ChemBase ID: 260002
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: c12nn(cc1cn[nH]c2=O)c1ccccc1
• Canonical SMILES: O=c1[nH]ncc2c1nn(c2)c1ccccc1
• InChI: InChI=1S/C11H8N4O/c16-11-10-8(6-12-13-11)7-15(14-10)9-4-2-1-3-5-9/h1-7H,(H,13,16)
• InChIKey: DFBBAANEEGYHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11559271
• PubChem SID: 164315912
• PubChem CID: 28811439

CALCULATED PROPERTIES

• Acid pKa: 9.814011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.461539
• LogD (pH = 7.4): 1.4600778
• Log P: 1.4615577
• Molar Refractivity: 60.1672 cm^3
• Polarizability: 22.080402 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.034

Product Information

• Purity: 95%