1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde

• ChemBase ID: 267457
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1(c2c(cn1)cc(cn2)C=O)C(C)C
• Canonical SMILES: O=Cc1cnc2c(c1)cnn2C(C)C
• InChI: InChI=1S/C10H11N3O/c1-7(2)13-10-9(5-12-13)3-8(6-14)4-11-10/h3-7H,1-2H3
• InChIKey: HBTLUEIEMMQJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde
• IUPAC Traditional name: 1-isopropylpyrazolo[3,4-b]pyridine-5-carbaldehyde
• Synonyms: 1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde

Database IDs

• MDL Number: MFCD16622033
• PubChem SID: 164323367
• PubChem CID: 47003028

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0556433
• LogD (pH = 7.4): 1.0556585
• Log P: 1.0556587
• Molar Refractivity: 64.8362 cm^3
• Polarizability: 20.423496 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.238

Product Information

• Purity: 95%