5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole

• ChemBase ID: 795676
• Molecular Formular: C14H8F3N3O2
• Molecular Mass: 307.2274296
• Monoisotopic Mass: 307.05686117
• SMILES: c1(n[nH]c2ccc(cc12)[N+](=O)[O-])c1ccc(cc1)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H8F3N3O2/c15-14(16,17)9-3-1-8(2-4-9)13-11-7-10(20(21)22)5-6-12(11)18-19-13/h1-7H,(H,18,19)
• InChIKey: FXBLUSQBYCBCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole
• IUPAC Traditional name: 5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole
• Synonyms: 5-Nitro-3-(4-(trifluoroMethyl)phenyl)-1H-indazole

Database IDs

• CAS Number: 1356087-78-9

CALCULATED PROPERTIES

• Acid pKa: 12.797071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.147208
• LogD (pH = 7.4): 4.1472144
• Log P: 4.147216
• Molar Refractivity: 73.1315 cm^3
• Polarizability: 28.446888 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%