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

• ChemBase ID: 64949
• Molecular Formular: C6H10ClN3O
• Molecular Mass: 175.6161
• Monoisotopic Mass: 175.05123964
• SMILES: C1NCc2c(C1)c(=O)[nH][nH]2.Cl
• Canonical SMILES: O=c1[nH][nH]c2c1CCNC2.Cl
• InChI: InChI=1S/C6H9N3O.ClH/c10-6-4-1-2-7-3-5(4)8-9-6;/h7H,1-3H2,(H2,8,9,10);1H
• InChIKey: PDVSXYXCJQKNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one hydrochloride
• IUPAC Traditional name: 1H,2H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one hydrochloride
• Synonyms: 1,2,4,5,6,7-Hexahydropyrazolo[3,4-c]pyridin-3-one hydrochloride; 4,5,6,7-Tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one hydrochloride

Database IDs

• CAS Number: 1187830-91-6
• MDL Number: MFCD12400785
• PubChem SID: 162030688
• PubChem CID: 56777009

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%