3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carbohydrazide

• ChemBase ID: 263372
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: c12c([nH]nc2C)ncc(c1)C(=O)NN
• Canonical SMILES: Cc1n[nH]c2c1cc(cn2)C(=O)NN
• InChI: InChI=1S/C8H9N5O/c1-4-6-2-5(8(14)11-9)3-10-7(6)13-12-4/h2-3H,9H2,1H3,(H,11,14)(H,10,12,13)
• InChIKey: OXPDNXMPZBNLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carbohydrazide
• IUPAC Traditional name: 3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carbohydrazide
• Synonyms: 3-methyl-7H-pyrazolo[3,4-b]pyridine-5-carbohydrazide

Database IDs

• MDL Number: MFCD13196057
• PubChem SID: 164319282
• PubChem CID: 45792315

CALCULATED PROPERTIES

• Acid pKa: 10.687532
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.86944
• LogD (pH = 7.4): -0.868602
• Log P: -0.8683679
• Molar Refractivity: 52.0228 cm^3
• Polarizability: 19.133522 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): -0.794

Product Information

• Purity: 95%