[amino(4-methylphenyl)methylidene]amino 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase ID: 82791
• Molecular Formular: C17H16ClN5O2
• Molecular Mass: 357.79424
• Monoisotopic Mass: 357.09925246
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)O/N=C(/c2ccc(cc2)C)\N)n1C)C
• Canonical SMILES: Cc1ccc(cc1)/C(=N/OC(=O)c1cnc2c(c1Cl)c(C)nn2C)/N
• InChI: InChI=1S/C17H16ClN5O2/c1-9-4-6-11(7-5-9)15(19)22-25-17(24)12-8-20-16-13(14(12)18)10(2)21-23(16)3/h4-8H,1-3H3,(H2,19,22)
• InChIKey: CHILMKLUAKMMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(4-methylphenyl)methylidene]amino 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC Traditional name: [amino(4-methylphenyl)methylidene]amino 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
• Synonyms: O1-[(4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)carbonyl]-4-methylbenzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00097458
• PubChem SID: 162069910
• PubChem CID: 9582237

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9120727
• LogD (pH = 7.4): 2.9326944
• Log P: 2.9329638
• Molar Refractivity: 106.3665 cm^3
• Polarizability: 36.17601 Å^3
• Polar Surface Area: 95.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true