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

• ChemBase ID: 86552
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: n1(c(cc(n1)C(C)(C)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C11H18N2O2/c1-6-15-10(14)8-7-9(11(2,3)4)12-13(8)5/h7H,6H2,1-5H3
• InChIKey: JCOHRMJIHAFFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 133261-10-6
• MDL Number: MFCD00085059
• PubChem SID: 162073668
• PubChem CID: 2799344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.612275
• LogD (pH = 7.4): 2.6122983
• Log P: 2.6122985
• Molar Refractivity: 69.9067 cm^3
• Polarizability: 22.465292 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%