ethyl 4-amino-3-ethyl-1-phenyl-1H-indazole-5-carboxylate

• ChemBase ID: 810639
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(nn(c2ccc(c(c12)N)C(=O)OCC)c1ccccc1)CC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1N)c(CC)nn2c1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-3-14-16-15(21(20-14)12-8-6-5-7-9-12)11-10-13(17(16)19)18(22)23-4-2/h5-11H,3-4,19H2,1-2H3
• InChIKey: PAURXGIHUYIRRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-3-ethyl-1-phenyl-1H-indazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-3-ethyl-1-phenylindazole-5-carboxylate
• Synonyms: ETHYL-1-PHENYL-3-ETHYL-4-AMINO-1H-INDAZOLE-5-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 16.52139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.091045
• LogD (pH = 7.4): 4.091205
• Log P: 4.091207
• Molar Refractivity: 91.4401 cm^3
• Polarizability: 35.938847 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%