1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase ID: 287013
• Molecular Formular: C5H4N4O
• Molecular Mass: 136.11146
• Monoisotopic Mass: 136.03851077
• SMILES: c1n[nH]c2c1[nH]cnc2=O
• Canonical SMILES: O=c1nc[nH]c2c1[nH]nc2
• InChI: InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)
• InChIKey: JFZSDNLQDTYVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC Traditional name: 1H,4H-pyrazolo[4,3-d]pyrimidin-7-one
• Synonyms: 7-Hydroxypyrazolo[4,3-d]pyrimidine

Database IDs

• CAS Number: 13877-55-9
• MDL Number: MFCD08234378
• PubChem SID: 180672544
• PubChem CID: 83786

CALCULATED PROPERTIES

• Acid pKa: 7.928878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53499866
• LogD (pH = 7.4): -0.6404749
• Log P: -0.5334623
• Molar Refractivity: 36.0309 cm^3
• Polarizability: 12.11102 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%