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

• ChemBase ID: 255438
• Molecular Formular: C11H7N5O3
• Molecular Mass: 257.20498
• Monoisotopic Mass: 257.05488911
• SMILES: c12c(cnn1c1ccc([N+](=O)[O-])cc1)c(=O)[nH]cn2
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1ncc2c1nc[nH]c2=O
• InChI: InChI=1S/C11H7N5O3/c17-11-9-5-14-15(10(9)12-6-13-11)7-1-3-8(4-2-7)16(18)19/h1-6H,(H,12,13,17)
• InChIKey: YFCXTXUHSLKPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971577
• PubChem SID: 164311348
• PubChem CID: 12388832

CALCULATED PROPERTIES

• Acid pKa: 9.516783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83979845
• LogD (pH = 7.4): 0.8369075
• Log P: 0.8398355
• Molar Refractivity: 67.8391 cm^3
• Polarizability: 24.025875 Å^3
• Polar Surface Area: 105.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.891

Product Information

• Purity: 95%