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

• ChemBase ID: 113198
• Molecular Formular: C11H7ClN4O
• Molecular Mass: 246.65248
• Monoisotopic Mass: 246.03083854
• SMILES: c12c(cnn1c1cc(Cl)ccc1)c(=O)[nH]cn2
• Canonical SMILES: Clc1cccc(c1)n1ncc2c1nc[nH]c2=O
• InChI: InChI=1S/C11H7ClN4O/c12-7-2-1-3-8(4-7)16-10-9(5-15-16)11(17)14-6-13-10/h1-6H,(H,13,14,17)
• InChIKey: MKPBMRRXCXUQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01408843
• PubChem SID: 162098569
• PubChem CID: 4737105

CALCULATED PROPERTIES

• Acid pKa: 9.516769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5038589
• LogD (pH = 7.4): 1.5009679
• Log P: 1.503896
• Molar Refractivity: 65.3192 cm^3
• Polarizability: 23.97109 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.36

Product Information

• Purity: 95+%