ethyl 1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 86543
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: n1(c(cc(n1)C(C)(C)C)C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)c1cc(nn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C17H22N2O2/c1-5-21-16(20)14-11-15(17(2,3)4)18-19(14)12-13-9-7-6-8-10-13/h6-11H,5,12H2,1-4H3
• InChIKey: VZAHPLKSERLTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-benzyl-5-tert-butylpyrazole-3-carboxylate
• Synonyms: ethyl 1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 175277-04-0
• MDL Number: MFCD00085053
• PubChem SID: 162073659
• PubChem CID: 40429214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.336752
• LogD (pH = 7.4): 4.3367715
• Log P: 4.3367715
• Molar Refractivity: 94.5193 cm^3
• Polarizability: 32.045975 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true