5-cyano-1H-indazole-3-carboxylic acid

• ChemBase ID: 289715
• Molecular Formular: C9H5N3O2
• Molecular Mass: 187.1549
• Monoisotopic Mass: 187.03817642
• SMILES: O=C(c1n[nH]c2c1cc(C#N)cc2)O
• Canonical SMILES: N#Cc1ccc2c(c1)c(n[nH]2)C(=O)O
• InChI: InChI=1S/C9H5N3O2/c10-4-5-1-2-7-6(3-5)8(9(13)14)12-11-7/h1-3H,(H,11,12)(H,13,14)
• InChIKey: QRFXWXSZQDFFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-cyano-1H-indazole-3-carboxylic acid
• Synonyms: 5-Cyano-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 885520-03-6
• PubChem SID: 180675246
• PubChem CID: 24728742

CALCULATED PROPERTIES

• Acid pKa: 3.108491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1670642
• LogD (pH = 7.4): -2.2643673
• Log P: 1.1958371
• Molar Refractivity: 48.6789 cm^3
• Polarizability: 18.824024 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%