1H-indazole-5-carbonitrile

• ChemBase ID: 53174
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: c1(ccc2c(c1)cn[nH]2)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C8H5N3/c9-4-6-1-2-8-7(3-6)5-10-11-8/h1-3,5H,(H,10,11)
• InChIKey: YGBYVNQFNMXDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-5-carbonitrile
• IUPAC Traditional name: 1H-indazole-5-carbonitrile
• Synonyms: 1H-Indazole-5-carbonitrile; 5-Cyano-1H-indazole; 5-Cyano-1H-indazole

Database IDs

• CAS Number: 74626-47-4
• MDL Number: MFCD04973397
• PubChem SID: 162057937
• PubChem CID: 11126384

CALCULATED PROPERTIES

• Acid pKa: 11.720799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1523894
• LogD (pH = 7.4): 1.1523834
• Log P: 1.1524038
• Molar Refractivity: 41.7947 cm^3
• Polarizability: 16.488827 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: 98%