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

• ChemBase ID: 262183
• Molecular Formular: C9H8N4
• Molecular Mass: 172.18662
• Monoisotopic Mass: 172.07489628
• SMILES: c12c(c(nn1C)C)cc(C#N)cn2
• Canonical SMILES: N#Cc1cnc2c(c1)c(C)nn2C
• InChI: InChI=1S/C9H8N4/c1-6-8-3-7(4-10)5-11-9(8)13(2)12-6/h3,5H,1-2H3
• InChIKey: DQTZQQJPTSRPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913092
• PubChem SID: 164318093
• PubChem CID: 45791993

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.55708367
• LogD (pH = 7.4): 0.5572378
• Log P: 0.5572397
• Molar Refractivity: 59.3979 cm^3
• Polarizability: 18.43749 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.355

Product Information

• Purity: 95%