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

• ChemBase ID: 57455
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: n1(c(cc(n1)C(C)(C)C)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cc(nn1c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C16H20N2O2/c1-5-20-15(19)13-11-14(16(2,3)4)17-18(13)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3
• InChIKey: FCAZBVSMQZUCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-tert-butyl-1-phenyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-tert-butyl-2-phenylpyrazole-3-carboxylate
• Synonyms: Ethyl 3-tert-butyl-1-phenyl-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD13248664
• PubChem SID: 162062218
• PubChem CID: 46318236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.270248
• LogD (pH = 7.4): 4.270257
• Log P: 4.270257
• Molar Refractivity: 79.365 cm^3
• Polarizability: 30.963667 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false