4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

• ChemBase ID: 88487
• Molecular Formular: C9H9ClN4O
• Molecular Mass: 224.64696
• Monoisotopic Mass: 224.04648861
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)N)n1C)C
• Canonical SMILES: NC(=O)c1cnc2c(c1Cl)c(C)nn2C
• InChI: InChI=1S/C9H9ClN4O/c1-4-6-7(10)5(8(11)15)3-12-9(6)14(2)13-4/h3H,1-2H3,(H2,11,15)
• InChIKey: PBNJVZMMMDZVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• IUPAC Traditional name: 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
• Synonyms: 4-Chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

Database IDs

• CAS Number: 175201-98-6
• MDL Number: MFCD00067963
• PubChem SID: 162075433
• PubChem CID: 2735733

CALCULATED PROPERTIES

• Acid pKa: 12.854612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15570827
• LogD (pH = 7.4): 0.15582837
• Log P: 0.15582852
• Molar Refractivity: 67.5595 cm^3
• Polarizability: 21.412914 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%