5-bromo-3-cyclopropyl-1-methyl-1H-indazole

• ChemBase ID: 291558
• Molecular Formular: C11H11BrN2
• Molecular Mass: 251.12244
• Monoisotopic Mass: 250.01056036
• SMILES: Cn1nc(C2CC2)c2c1ccc(Br)c2
• Canonical SMILES: Brc1ccc2c(c1)c(nn2C)C1CC1
• InChI: InChI=1S/C11H11BrN2/c1-14-10-5-4-8(12)6-9(10)11(13-14)7-2-3-7/h4-7H,2-3H2,1H3
• InChIKey: KJFYYJFGROXETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-cyclopropyl-1-methyl-1H-indazole
• IUPAC Traditional name: 5-bromo-3-cyclopropyl-1-methylindazole
• Synonyms: 5-Bromo-3-cyclopropyl-1-methyl-1H-indazole

Database IDs

• CAS Number: 1311197-79-1
• MDL Number: MFCD19237237
• PubChem SID: 180677089
• PubChem CID: 54759034

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.099834
• LogD (pH = 7.4): 3.099902
• Log P: 3.0999029
• Molar Refractivity: 70.9026 cm^3
• Polarizability: 23.807161 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%