1-methyl-1H-indazole-3-carbonitrile

• ChemBase ID: 308322
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: n1n(c2c(c1C#N)cccc2)C
• Canonical SMILES: N#Cc1nn(c2c1cccc2)C
• InChI: InChI=1S/C9H7N3/c1-12-9-5-3-2-4-7(9)8(6-10)11-12/h2-5H,1H3
• InChIKey: XXPCFXLOLXYNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indazole-3-carbonitrile
• IUPAC Traditional name: 1-methylindazole-3-carbonitrile
• Synonyms: 1-methyl-1H-indazole-3-carbonitrile

Database IDs

• CAS Number: 31748-44-4
• MDL Number: MFCD09971307

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6619301
• LogD (pH = 7.4): 1.6619303
• Log P: 1.6619303
• Molar Refractivity: 56.6387 cm^3
• Polarizability: 18.264702 Å^3
• Polar Surface Area: 41.61 Å^2