1H-indazole-4-carbonitrile

• ChemBase ID: 64840
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: c1ccc2[nH]ncc2c1C#N
• Canonical SMILES: N#Cc1cccc2c1cn[nH]2
• InChI: InChI=1S/C8H5N3/c9-4-6-2-1-3-8-7(6)5-10-11-8/h1-3,5H,(H,10,11)
• InChIKey: SBVHLMVTWNMOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-4-carbonitrile
• IUPAC Traditional name: 1H-indazole-4-carbonitrile
• Synonyms: 1H-Indazole-4-carbonitrile; 4-Cyano-1H-indazole

Database IDs

• CAS Number: 861340-10-5
• MDL Number: MFCD09261250
• PubChem SID: 162030579
• PubChem CID: 24729347

CALCULATED PROPERTIES

• Acid pKa: 10.602495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.152392
• LogD (pH = 7.4): 1.1521381
• Log P: 1.1524038
• Molar Refractivity: 41.7947 cm^3
• Polarizability: 16.493868 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.448

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%