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

• ChemBase ID: 241749
• Molecular Formular: C9H12N4O
• Molecular Mass: 192.21778
• Monoisotopic Mass: 192.10111102
• SMILES: c12c(c(=O)[nH]c(n2)C)cnn1C(C)C
• Canonical SMILES: Cc1[nH]c(=O)c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C9H12N4O/c1-5(2)13-8-7(4-10-13)9(14)12-6(3)11-8/h4-5H,1-3H3,(H,11,12,14)
• InChIKey: CRQNCDDMMDWLQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(propan-2-yl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-isopropyl-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-methyl-1-(propan-2-yl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD14609283
• PubChem SID: 164297659
• PubChem CID: 61264525

CALCULATED PROPERTIES

• Acid pKa: 9.295953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06391148
• LogD (pH = 7.4): 0.059120286
• Log P: 0.063974544
• Molar Refractivity: 64.714 cm^3
• Polarizability: 19.130316 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.133

Product Information

• Purity: 95%