3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole

• ChemBase ID: 796040
• Molecular Formular: C16H13F3N2O2
• Molecular Mass: 322.2818296
• Monoisotopic Mass: 322.09291233
• SMILES: c1(n[nH]c2c(cccc12)C(F)(F)F)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]c2c1cccc2C(F)(F)F
• InChI: InChI=1S/C16H13F3N2O2/c1-22-9-6-7-10(13(8-9)23-2)14-11-4-3-5-12(16(17,18)19)15(11)21-20-14/h3-8H,1-2H3,(H,20,21)
• InChIKey: XUKSJOBSGNPSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole
• Synonyms: 3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole

Database IDs

• CAS Number: 680611-18-1,875795-86-1

CALCULATED PROPERTIES

• Acid pKa: 11.313863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8918774
• LogD (pH = 7.4): 3.8918376
• Log P: 3.8918893
• Molar Refractivity: 79.7374 cm^3
• Polarizability: 31.565397 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%