6-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115547
• Molecular Formular: C15H13N7O
• Molecular Mass: 307.31002
• Monoisotopic Mass: 307.11815807
• SMILES: c12nc(n3c(cc(n3)C)N)[nH]c(=O)c1cnn2c1ccccc1
• Canonical SMILES: Cc1nn(c(c1)N)c1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C15H13N7O/c1-9-7-12(16)22(20-9)15-18-13-11(14(23)19-15)8-17-21(13)10-5-3-2-4-6-10/h2-8H,16H2,1H3,(H,18,19,23)
• InChIKey: RDWVGUYMWFBMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-(5-amino-3-methylpyrazol-1-yl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11986629
• PubChem SID: 162100341
• PubChem CID: 33677696

CALCULATED PROPERTIES

• Acid pKa: 9.232395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6858915
• LogD (pH = 7.4): 0.686105
• Log P: 0.6918003
• Molar Refractivity: 97.3915 cm^3
• Polarizability: 31.380621 Å^3
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.14859

Product Information

• Purity: 95+%