6-benzyl-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase ID: 64948
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: C1N(Cc2c(C1)c(=O)[nH][nH]2)Cc1ccccc1
• Canonical SMILES: O=c1[nH][nH]c2c1CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H15N3O/c17-13-11-6-7-16(9-12(11)14-15-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17)
• InChIKey: XDDWGECWOBJRNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC Traditional name: 6-benzyl-1H,2H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• Synonyms: 6-Benzyl-1,2,4,5,6,7-hexahydropyrazolo[3,4-c]pyridin-3-one; 6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one

Database IDs

• CAS Number: 909187-64-0
• MDL Number: MFCD11521565
• PubChem SID: 162030687
• PubChem CID: 46839895

CALCULATED PROPERTIES

• Acid pKa: 11.374671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4585937
• LogD (pH = 7.4): 0.24056847
• Log P: 0.70357054
• Molar Refractivity: 77.9693 cm^3
• Polarizability: 25.386961 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%