5-amino-1H-indazole-3-carboxamide

• ChemBase ID: 244085
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c1(n[nH]c2c1cc(N)cc2)C(=O)N
• Canonical SMILES: Nc1ccc2c(c1)c(n[nH]2)C(=O)N
• InChI: InChI=1S/C8H8N4O/c9-4-1-2-6-5(3-4)7(8(10)13)12-11-6/h1-3H,9H2,(H2,10,13)(H,11,12)
• InChIKey: UOFWERZHSMPSPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-amino-1H-indazole-3-carboxamide
• Synonyms: 5-amino-1H-indazole-3-carboxamide

Database IDs

• MDL Number: MFCD16040221
• PubChem SID: 164299995
• PubChem CID: 60904755

CALCULATED PROPERTIES

• Acid pKa: 9.944157
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.29804406
• LogD (pH = 7.4): -0.29736003
• Log P: -0.29612765
• Molar Refractivity: 49.4799 cm^3
• Polarizability: 18.619053 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.017

Product Information

• Purity: 95%