4-cyclopropyl-1-phenyl-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one

• ChemBase ID: 115492
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: c12c(n(nc2)c2ccccc2)c(=O)[nH]nc1C1CC1
• Canonical SMILES: O=c1[nH]nc(c2c1n(nc2)c1ccccc1)C1CC1
• InChI: InChI=1S/C14H12N4O/c19-14-13-11(12(16-17-14)9-6-7-9)8-15-18(13)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,17,19)
• InChIKey: IUFNKCFWONBAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986575
• PubChem SID: 162100369
• PubChem CID: 33677507

CALCULATED PROPERTIES

• Acid pKa: 10.796125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.620648
• LogD (pH = 7.4): 1.6204954
• Log P: 1.6206499
• Molar Refractivity: 71.6347 cm^3
• Polarizability: 26.869429 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.98653

Product Information

• Purity: 95+%