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

• ChemBase ID: 240192
• Molecular Formular: C8H10N4O
• Molecular Mass: 178.1912
• Monoisotopic Mass: 178.08546096
• SMILES: c12c(cnn1C(C)C)c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1cnn2C(C)C
• InChI: InChI=1S/C8H10N4O/c1-5(2)12-7-6(3-11-12)8(13)10-4-9-7/h3-5H,1-2H3,(H,9,10,13)
• InChIKey: XYRVLCQVOLFELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14609282
• PubChem SID: 164296102
• PubChem CID: 22762153

CALCULATED PROPERTIES

• Acid pKa: 9.540482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0152400145
• LogD (pH = 7.4): 0.01250287
• Log P: 0.015275839
• Molar Refractivity: 60.2235 cm^3
• Polarizability: 17.30292 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.366

Product Information

• Purity: 95%