6-methyl-1-(4-nitrophenyl)-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 267732
• Molecular Formular: C12H9N5O3
• Molecular Mass: 271.23156
• Monoisotopic Mass: 271.07053917
• SMILES: c12c(c(=O)nc([nH]2)C)cnn1c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1ncc2c1[nH]c(C)nc2=O
• InChI: InChI=1S/C12H9N5O3/c1-7-14-11-10(12(18)15-7)6-13-16(11)8-2-4-9(5-3-8)17(19)20/h2-6H,1H3,(H,14,15,18)
• InChIKey: OZRINSNFKLYXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(4-nitrophenyl)-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-methyl-1-(4-nitrophenyl)-7H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-methyl-1-(4-nitrophenyl)-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD16622038
• PubChem SID: 164323642
• PubChem CID: 43154822

CALCULATED PROPERTIES

• Acid pKa: 7.406365
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4010584
• LogD (pH = 7.4): 1.1291025
• Log P: 1.406145
• Molar Refractivity: 71.8962 cm^3
• Polarizability: 26.046852 Å^3
• Polar Surface Area: 105.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 341 - 343°C
• Hydrophobicity(logP): 1.407

Product Information

• Purity: 95%