2-methyl-2H-indazole-7-carbonitrile

• ChemBase ID: 87413
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: n1(cc2c(n1)c(ccc2)C#N)C
• Canonical SMILES: N#Cc1cccc2c1nn(c2)C
• InChI: InChI=1S/C9H7N3/c1-12-6-8-4-2-3-7(5-10)9(8)11-12/h2-4,6H,1H3
• InChIKey: PFBJGTOYNQTJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2H-indazole-7-carbonitrile
• IUPAC Traditional name: 2-methylindazole-7-carbonitrile
• Synonyms: 7-Cyano-2-methyl-2H-indazole; 2-Methyl-2H-indazole-7-carbonitrile

Database IDs

• PubChem SID: 162104475
• PubChem CID: 44119260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6325264
• LogD (pH = 7.4): 1.6325291
• Log P: 1.6325291
• Molar Refractivity: 56.7612 cm^3
• Polarizability: 18.266146 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant