5-amino-1-(4-methylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115135
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: c12c(c(=O)n(cn2)N)cnn1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1ncn(c2=O)N
• InChI: InChI=1S/C12H11N5O/c1-8-2-4-9(5-3-8)17-11-10(6-15-17)12(18)16(13)7-14-11/h2-7H,13H2,1H3
• InChIKey: ISBVKEUKRZYSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(4-methylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 5-amino-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 5-amino-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11986386
• PubChem SID: 162099868
• PubChem CID: 33676563

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.116394
• LogD (pH = 7.4): 1.116792
• Log P: 1.116797
• Molar Refractivity: 70.0397 cm^3
• Polarizability: 25.258524 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.29053

Product Information

• Purity: 95+%