3-(1H-indazol-1-yl)propanenitrile

• ChemBase ID: 59236
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: c1cccc2c1n(nc2)CCC#N
• Canonical SMILES: N#CCCn1ncc2c1cccc2
• InChI: InChI=1S/C10H9N3/c11-6-3-7-13-10-5-2-1-4-9(10)8-12-13/h1-2,4-5,8H,3,7H2
• InChIKey: LYGBKKOGWPGQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(indazol-1-yl)propanenitrile
• Synonyms: 3-(1H-Indazol-1-yl)propanenitrile

Database IDs

• MDL Number: MFCD00723320
• PubChem SID: 162063999
• PubChem CID: 3244150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1929153
• LogD (pH = 7.4): 1.1929286
• Log P: 1.1929287
• Molar Refractivity: 61.0524 cm^3
• Polarizability: 20.027246 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false