4,5,6,7-tetrahydro-1H-indazol-4-one

• ChemBase ID: 309756
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c12c([nH]nc2)CCCC1=O
• Canonical SMILES: O=C1CCCc2c1cn[nH]2
• InChI: InChI=1S/C7H8N2O/c10-7-3-1-2-6-5(7)4-8-9-6/h4H,1-3H2,(H,8,9)
• InChIKey: FUVZDXDCPRQZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-indazol-4-one
• IUPAC Traditional name: 1,5,6,7-tetrahydroindazol-4-one
• Synonyms: 1,5,6,7-tetrahydro-4H-indazol-4-one

Database IDs

• CAS Number: 499206-33-6
• MDL Number: MFCD20502926

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34934303
• LogD (pH = 7.4): 0.34652916
• Log P: 0.34940234
• Molar Refractivity: 38.0456 cm^3
• Polarizability: 13.846468 Å^3
• Polar Surface Area: 45.75 Å^2