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

• ChemBase ID: 115491
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: c12c(c(n[nH]c2=O)C2CC2)cnn1c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1c(=O)[nH]nc2C1CC1
• InChI: InChI=1S/C15H14N4O/c1-9-4-2-3-5-12(9)19-14-11(8-16-19)13(10-6-7-10)17-18-15(14)20/h2-5,8,10H,6-7H2,1H3,(H,18,20)
• InChIKey: WKPNSPXTVPVEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986574
• PubChem SID: 162100480
• PubChem CID: 33677502

CALCULATED PROPERTIES

• Acid pKa: 10.795208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1340694
• LogD (pH = 7.4): 2.1339166
• Log P: 2.1340714
• Molar Refractivity: 76.6759 cm^3
• Polarizability: 28.63258 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.28253

Product Information

• Purity: 95+%