3-amino-1H-indazole-7-carbonitrile

• ChemBase ID: 292819
• Molecular Formular: C8H6N4
• Molecular Mass: 158.16004
• Monoisotopic Mass: 158.05924621
• SMILES: Nc1n[nH]c2c(cccc12)C#N
• Canonical SMILES: N#Cc1cccc2c1[nH]nc2N
• InChI: InChI=1S/C8H6N4/c9-4-5-2-1-3-6-7(5)11-12-8(6)10/h1-3H,(H3,10,11,12)
• InChIKey: YXHCJGVHKGTEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1H-indazole-7-carbonitrile
• IUPAC Traditional name: 3-amino-1H-indazole-7-carbonitrile
• Synonyms: 3-Amino-1H-indazole-7-carbonitrile

Database IDs

• CAS Number: 1137451-25-2
• PubChem SID: 180678350
• PubChem CID: 23933341

CALCULATED PROPERTIES

• Acid pKa: 13.99313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.91724396
• LogD (pH = 7.4): 0.9179266
• Log P: 0.91793543
• Molar Refractivity: 46.8086 cm^3
• Polarizability: 17.610033 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%