4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 71082
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N
• Canonical SMILES: NC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C8H11N3O/c9-8(12)7-5-3-1-2-4-6(5)10-11-7/h1-4H2,(H2,9,12)(H,10,11)
• InChIKey: YAEKCJDZRSHZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: 4,5,6,7-Tetrahydro-1H-indazole-3-carboxamide

Database IDs

• MDL Number: MFCD22373672
• PubChem SID: 162036788
• PubChem CID: 28358792

CALCULATED PROPERTIES

• Acid pKa: 13.365647
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7302638
• LogD (pH = 7.4): 0.73026806
• Log P: 0.7302683
• Molar Refractivity: 45.9655 cm^3
• Polarizability: 16.497248 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 268 °C; 265-268°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%