1-(2-nitrophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 256596
• Molecular Formular: C11H7N5O3
• Molecular Mass: 257.20498
• Monoisotopic Mass: 257.05488911
• SMILES: c12n(ncc1c(=O)[nH]cn2)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1n1ncc2c1nc[nH]c2=O
• InChI: InChI=1S/C11H7N5O3/c17-11-7-5-14-15(10(7)12-6-13-11)8-3-1-2-4-9(8)16(18)19/h1-6H,(H,12,13,17)
• InChIKey: KXVMVMJFTTWLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(2-nitrophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(2-nitrophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD10686934
• PubChem SID: 164312506
• PubChem CID: 2755824

CALCULATED PROPERTIES

• Acid pKa: 9.51601
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8397984
• LogD (pH = 7.4): 0.8369023
• Log P: 0.8398355
• Molar Refractivity: 67.8391 cm^3
• Polarizability: 24.034971 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%