1,4,6-trimethyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase ID: 256354
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c12c(c(=O)[nH]n1C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)n(C)[nH]c2=O
• InChI: InChI=1S/C9H11N3O/c1-5-4-6(2)10-8-7(5)9(13)11-12(8)3/h4H,1-3H3,(H,11,13)
• InChIKey: XQCLUVVQJMLNAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,6-trimethyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 1,4,6-trimethyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

Database IDs

• MDL Number: MFCD06661741
• PubChem SID: 164312264
• PubChem CID: 2728743

CALCULATED PROPERTIES

• Acid pKa: 9.288694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8124624
• LogD (pH = 7.4): 1.0091887
• Log P: 1.0213362
• Molar Refractivity: 60.3536 cm^3
• Polarizability: 18.06276 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.52

Product Information

• Purity: 95%