{amino[4-(trifluoromethyl)phenyl]methylidene}amino 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase ID: 95922
• Molecular Formular: C17H13ClF3N5O2
• Molecular Mass: 411.7656296
• Monoisotopic Mass: 411.07098702
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)O/N=C(/c2ccc(cc2)C(F)(F)F)\N)n1C)C
• Canonical SMILES: O=C(c1cnc2c(c1Cl)c(C)nn2C)O/N=C(/c1ccc(cc1)C(F)(F)F)\N
• InChI: InChI=1S/C17H13ClF3N5O2/c1-8-12-13(18)11(7-23-15(12)26(2)24-8)16(27)28-25-14(22)9-3-5-10(6-4-9)17(19,20)21/h3-7H,1-2H3,(H2,22,25)
• InChIKey: MULRCHNZJYUIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {amino[4-(trifluoromethyl)phenyl]methylidene}amino 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC Traditional name: {amino[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)benzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00097456
• PubChem SID: 162082571
• PubChem CID: 9582299

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2894454
• LogD (pH = 7.4): 3.2972898
• Log P: 3.297391
• Molar Refractivity: 107.299 cm^3
• Polarizability: 35.640804 Å^3
• Polar Surface Area: 95.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true