3-amino-1H-indazole-5-carbonitrile

• ChemBase ID: 288759
• Molecular Formular: C8H6N4
• Molecular Mass: 158.16004
• Monoisotopic Mass: 158.05924621
• SMILES: N#Cc1cc2c([nH]nc2N)cc1
• Canonical SMILES: Nc1n[nH]c2c1cc(cc2)C#N
• InChI: InChI=1S/C8H6N4/c9-4-5-1-2-7-6(3-5)8(10)12-11-7/h1-3H,(H3,10,11,12)
• InChIKey: CYYYIVVNEIXBKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20925-62-6
• PubChem SID: 180674290
• PubChem CID: 12540433

CALCULATED PROPERTIES

• Acid pKa: 15.019399
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.91703933
• LogD (pH = 7.4): 0.91792417
• Log P: 0.91793543
• Molar Refractivity: 46.8086 cm^3
• Polarizability: 17.604244 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%