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

• ChemBase ID: 54143
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: c1(C(=O)OCC)nn(c(c1)C)C(C)(C)C
• Canonical SMILES: CCOC(=O)c1nn(c(c1)C)C(C)(C)C
• InChI: InChI=1S/C11H18N2O2/c1-6-15-10(14)9-7-8(2)13(12-9)11(3,4)5/h7H,6H2,1-5H3
• InChIKey: GLXLMRLPFQWBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-tert-butyl-5-methylpyrazole-3-carboxylate
• Synonyms: Ethyl 1-tert-butyl-5-methyl-1H-pyrazole-3-carboxylate; Ethyl 1-(tert-butyl)-5-methyl-1H-pyrazole-3-carboxylate 95%; ethyl 1-(tert-butyl)-5-methyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 519056-54-3
• MDL Number: MFCD01313625
• PubChem SID: 162058906
• PubChem CID: 2800557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2007613
• LogD (pH = 7.4): 2.200762
• Log P: 2.200762
• Molar Refractivity: 70.3186 cm^3
• Polarizability: 22.470682 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130°C/15mm

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%