1H-indazole-7-carbonitrile

• ChemBase ID: 63426
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: n1[nH]c2c(C#N)cccc2c1
• Canonical SMILES: N#Cc1cccc2c1[nH]nc2
• InChI: InChI=1S/C8H5N3/c9-4-6-2-1-3-7-5-10-11-8(6)7/h1-3,5H,(H,10,11)
• InChIKey: QXSXSDGUHOPEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-7-carbonitrile
• IUPAC Traditional name: 1H-indazole-7-carbonitrile
• Synonyms: 1H-Indazole-7-carbonitrile; 7-Cyano-1H-indazole

Database IDs

• CAS Number: 256228-64-5
• MDL Number: MFCD10696804
• PubChem SID: 162029165
• PubChem CID: 25022685

CALCULATED PROPERTIES

• Acid pKa: 9.673224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.152364
• LogD (pH = 7.4): 1.1501514
• Log P: 1.1524038
• Molar Refractivity: 41.7947 cm^3
• Polarizability: 16.49472 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%