ethyl 3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxylate

• ChemBase ID: 82089
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: n1c(C(C)(C)C)cc(n1Cc1c(cc(cc1C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nn1Cc1c(C)cc(cc1C)C)C(C)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-8-24-19(23)17-11-18(20(5,6)7)21-22(17)12-16-14(3)9-13(2)10-15(16)4/h9-11H,8,12H2,1-7H3
• InChIKey: FAOFWPUQYMFDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-tert-butyl-2-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate
• Synonyms: Ethyl 3-tert-butyl-1-(2,4,6-trimethylbenzyl)-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD01571363
• PubChem SID: 162069208
• PubChem CID: 2747251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.877016
• LogD (pH = 7.4): 5.8770356
• Log P: 5.8770356
• Molar Refractivity: 109.6429 cm^3
• Polarizability: 37.340595 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 72-74°C

Safety Information

• Storage Warning: Irritant