1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one dihydrochloride

• ChemBase ID: 236444
• Molecular Formular: C6H11Cl2N3O
• Molecular Mass: 212.07704
• Monoisotopic Mass: 211.02791735
• SMILES: c12c([nH][nH]c1=O)CNCC2.Cl.Cl
• Canonical SMILES: O=c1[nH][nH]c2c1CCNC2.Cl.Cl
• InChI: InChI=1S/C6H9N3O.2ClH/c10-6-4-1-2-7-3-5(4)8-9-6;;/h7H,1-3H2,(H2,8,9,10);2*1H
• InChIKey: GYGKGKXMABIZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one dihydrochloride
• IUPAC Traditional name: 1H,2H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one dihydrochloride
• Synonyms: 1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one dihydrochloride

Database IDs

• MDL Number: MFCD22196589
• PubChem SID: 164292354
• PubChem CID: 71755713

CALCULATED PROPERTIES

• Acid pKa: 11.279233
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.2640543
• LogD (pH = 7.4): -2.6204233
• Log P: -1.4039506
• Molar Refractivity: 48.062 cm^3
• Polarizability: 13.981778 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.842

Product Information

• Purity: 95%