1H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-ol

• ChemBase ID: 309211
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: c12c(n[nH]c1CCNCC2)O
• Canonical SMILES: Oc1n[nH]c2c1CCNCC2
• InChI: InChI=1S/C7H11N3O/c11-7-5-1-3-8-4-2-6(5)9-10-7/h8H,1-4H2,(H2,9,10,11)
• InChIKey: WUOZWHQSSQVLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-ol
• IUPAC Traditional name: 1H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-ol
• Synonyms: 1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3-ol

Database IDs

• CAS Number: 1256643-60-3
• MDL Number: MFCD20502801

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7167985
• LogD (pH = 7.4): -1.137619
• Log P: -0.58080834
• Molar Refractivity: 43.3403 cm^3
• Polarizability: 15.764942 Å^3
• Polar Surface Area: 60.94 Å^2