ethyl 3-tert-butyl-1-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carboxylate

• ChemBase ID: 100247
• Molecular Formular: C17H21FN2O2
• Molecular Mass: 304.3592432
• Monoisotopic Mass: 304.15870614
• SMILES: n1c(C(C)(C)C)cc(n1Cc1ccc(cc1)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nn1Cc1ccc(cc1)F)C(C)(C)C
• InChI: InChI=1S/C17H21FN2O2/c1-5-22-16(21)14-10-15(17(2,3)4)19-20(14)11-12-6-8-13(18)9-7-12/h6-10H,5,11H2,1-4H3
• InChIKey: DOFUMFWPMFWIGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-tert-butyl-1-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate
• Synonyms: 3-(tert-Butyl)-5-(ethoxycarbonyl)-1-(4-fluorobenzyl)-1H-pyrazole; Ethyl 3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazole-5-carboxylate 97%; ethyl 3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 306936-98-1
• MDL Number: MFCD01571362
• PubChem SID: 162086589
• PubChem CID: 2774317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.479454
• LogD (pH = 7.4): 4.479473
• Log P: 4.4794736
• Molar Refractivity: 94.7357 cm^3
• Polarizability: 31.718275 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130°C/0.25mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%