1-(3,4-dimethylphenyl)-4-(propan-2-yl)-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one

• ChemBase ID: 115460
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c12c(n(nc2)c2cc(c(cc2)C)C)c(=O)[nH]nc1C(C)C
• Canonical SMILES: CC(c1n[nH]c(=O)c2c1cnn2c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C16H18N4O/c1-9(2)14-13-8-17-20(15(13)16(21)19-18-14)12-6-5-10(3)11(4)7-12/h5-9H,1-4H3,(H,19,21)
• InChIKey: OQUNCXOMIXTCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-4-(propan-2-yl)-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-4-isopropyl-6H-pyrazolo[3,4-d]pyridazin-7-one
• Synonyms: 1-(3,4-dimethylphenyl)-4-isopropyl-1,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one

Database IDs

• MDL Number: MFCD11986549
• PubChem SID: 162100365
• PubChem CID: 33677383

CALCULATED PROPERTIES

• Acid pKa: 10.797311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1112168
• LogD (pH = 7.4): 3.1110644
• Log P: 3.1112187
• Molar Refractivity: 83.5193 cm^3
• Polarizability: 31.12326 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.11153

Product Information

• Purity: 95+%