4-chloro-1-methyl-1H-indazole-3-carbonitrile

• ChemBase ID: 308160
• Molecular Formular: C9H6ClN3
• Molecular Mass: 191.61704
• Monoisotopic Mass: 191.02502489
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)C#N
• Canonical SMILES: N#Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C9H6ClN3/c1-13-8-4-2-3-6(10)9(8)7(5-11)12-13/h2-4H,1H3
• InChIKey: WDDAWSGEOSMNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-1H-indazole-3-carbonitrile
• IUPAC Traditional name: 4-chloro-1-methylindazole-3-carbonitrile
• Synonyms: 4-chloro-1-methyl-1H-indazole-3-carbonitrile

Database IDs

• CAS Number: 1015846-56-6
• MDL Number: MFCD09971279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2659748
• LogD (pH = 7.4): 2.265975
• Log P: 2.265975
• Molar Refractivity: 61.4435 cm^3
• Polarizability: 20.120966 Å^3
• Polar Surface Area: 41.61 Å^2