1-(pyridin-2-yl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 269074
• Molecular Formular: C10H7N5O
• Molecular Mass: 213.19548
• Monoisotopic Mass: 213.06505987
• SMILES: c12n(ncc1c(=O)[nH]cn2)c1ncccc1
• Canonical SMILES: O=c1[nH]cnc2c1cnn2c1ccccn1
• InChI: InChI=1S/C10H7N5O/c16-10-7-5-14-15(9(7)12-6-13-10)8-3-1-2-4-11-8/h1-6H,(H,12,13,16)
• InChIKey: YWSXVVUGXXPKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(pyridin-2-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(pyridin-2-yl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD09901815
• PubChem SID: 164324984
• PubChem CID: 24271836

CALCULATED PROPERTIES

• Acid pKa: 9.507466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2765972
• LogD (pH = 7.4): 0.2736452
• Log P: 0.27663642
• Molar Refractivity: 58.671 cm^3
• Polarizability: 20.55348 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.672

Product Information

• Purity: 95%