1-[(3-fluorophenyl)methyl]-5-nitro-1H-indazole

• ChemBase ID: 293999
• Molecular Formular: C14H10FN3O2
• Molecular Mass: 271.2465032
• Monoisotopic Mass: 271.0757048
• SMILES: [O-][N+](=O)c1ccc2n(Cc3cc(F)ccc3)ncc2c1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C14H10FN3O2/c15-12-3-1-2-10(6-12)9-17-14-5-4-13(18(19)20)7-11(14)8-16-17/h1-8H,9H2
• InChIKey: FMBVHKPWDJQLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-5-nitro-1H-indazole
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-5-nitroindazole
• Synonyms: 1-(3-Fluorobenzyl)-5-nitro-1H-indazole

Database IDs

• CAS Number: 529508-58-5
• MDL Number: MFCD09909402
• PubChem SID: 180679530
• PubChem CID: 21966490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.22714
• LogD (pH = 7.4): 3.227143
• Log P: 3.227143
• Molar Refractivity: 82.4386 cm^3
• Polarizability: 27.517742 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%