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

• ChemBase ID: 115441
• Molecular Formular: C11H8ClN5O
• Molecular Mass: 261.66712
• Monoisotopic Mass: 261.04173758
• SMILES: c12c(c(=O)n(cn2)N)cnn1c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc2c1ncn(c2=O)N
• InChI: InChI=1S/C11H8ClN5O/c12-7-2-1-3-8(4-7)17-10-9(5-15-17)11(18)16(13)6-14-10/h1-6H,13H2
• InChIKey: WZOLYMFFPLURMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(3-chlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 5-amino-1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 5-amino-1-(3-chlorophenyl)-1,3a,5,7a-tetrahydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD09743061
• PubChem SID: 162100932
• PubChem CID: 42281596

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2070174
• LogD (pH = 7.4): 1.2074152
• Log P: 1.2074203
• Molar Refractivity: 69.8033 cm^3
• Polarizability: 25.403812 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.294

Product Information

• Purity: 95+%