6-(chloromethyl)-1-(4-chlorophenyl)-3-methyl-1H,4H,7H-pyrazolo[3,4-b]pyridin-4-one

• ChemBase ID: 238795
• Molecular Formular: C14H11Cl2N3O
• Molecular Mass: 308.16264
• Monoisotopic Mass: 307.02791735
• SMILES: c12c(c(nn1c1ccc(cc1)Cl)C)c(=O)cc([nH]2)CCl
• Canonical SMILES: ClCc1cc(=O)c2c([nH]1)n(nc2C)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H11Cl2N3O/c1-8-13-12(20)6-10(7-15)17-14(13)19(18-8)11-4-2-9(16)3-5-11/h2-6H,7H2,1H3,(H,17,20)
• InChIKey: VLKCFNLPRDDNJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-1-(4-chlorophenyl)-3-methyl-1H,4H,7H-pyrazolo[3,4-b]pyridin-4-one
• IUPAC Traditional name: 6-(chloromethyl)-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[3,4-b]pyridin-4-one
• Synonyms: 6-(chloromethyl)-1-(4-chlorophenyl)-3-methyl-1,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-one

Database IDs

• MDL Number: MFCD06655177
• PubChem SID: 164294705
• PubChem CID: 3861963

CALCULATED PROPERTIES

• Acid pKa: 8.330391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3695989
• LogD (pH = 7.4): 3.3245392
• Log P: 3.370209
• Molar Refractivity: 82.4438 cm^3
• Polarizability: 30.459799 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.084

Product Information

• Purity: 95%