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

• ChemBase ID: 180530
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: [nH]1ncc2CC(=O)CCc12
• Canonical SMILES: O=C1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C7H8N2O/c10-6-1-2-7-5(3-6)4-8-9-7/h4H,1-3H2,(H,8,9)
• InChIKey: WWNLWVBNNBDHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196154-00-3
• PubChem SID: 164236440
• PubChem CID: 55254747

CALCULATED PROPERTIES

• Acid pKa: 12.181133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31445605
• LogD (pH = 7.4): 0.31455162
• Log P: 0.31455997
• Molar Refractivity: 37.9005 cm^3
• Polarizability: 13.856946 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%