4-cyclopropyl-1-(3,4-dimethylphenyl)-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one

• ChemBase ID: 115489
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c12c(n(nc2)c2cc(c(cc2)C)C)c(=O)[nH]nc1C1CC1
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1c(=O)[nH]nc2C1CC1
• InChI: InChI=1S/C16H16N4O/c1-9-3-6-12(7-10(9)2)20-15-13(8-17-20)14(11-4-5-11)18-19-16(15)21/h3,6-8,11H,4-5H2,1-2H3,(H,19,21)
• InChIKey: TYWMOJZMBZXVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-1-(3,4-dimethylphenyl)-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one
• IUPAC Traditional name: 4-cyclopropyl-1-(3,4-dimethylphenyl)-6H-pyrazolo[3,4-d]pyridazin-7-one
• Synonyms: 4-cyclopropyl-1-(3,4-dimethylphenyl)-1,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one

Database IDs

• MDL Number: MFCD11986572
• PubChem SID: 162100082
• PubChem CID: 33677492

CALCULATED PROPERTIES

• Acid pKa: 10.796092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6474907
• LogD (pH = 7.4): 2.6473382
• Log P: 2.6474926
• Molar Refractivity: 81.7171 cm^3
• Polarizability: 30.394787 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.61753

Product Information

• Purity: 95+%