1-(2-methoxyphenyl)-4-methyl-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one

• ChemBase ID: 115504
• Molecular Formular: C13H12N4O2
• Molecular Mass: 256.25998
• Monoisotopic Mass: 256.09602564
• SMILES: c12n(ncc1c(n[nH]c2=O)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc2c1c(=O)[nH]nc2C
• InChI: InChI=1S/C13H12N4O2/c1-8-9-7-14-17(12(9)13(18)16-15-8)10-5-3-4-6-11(10)19-2/h3-7H,1-2H3,(H,16,18)
• InChIKey: QLYMPSSQQUOTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986585
• PubChem SID: 162101445
• PubChem CID: 33677562

CALCULATED PROPERTIES

• Acid pKa: 10.802899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6831806
• LogD (pH = 7.4): 0.68303037
• Log P: 0.6831825
• Molar Refractivity: 70.6987 cm^3
• Polarizability: 26.449945 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.58953

Product Information

• Purity: 95+%