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

• ChemBase ID: 73481
• Molecular Formular: C17H20Cl2N2O2
• Molecular Mass: 355.2589
• Monoisotopic Mass: 354.09018325
• SMILES: n1c(C(C)(C)C)cc(n1Cc1c(cc(cc1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nn1Cc1ccc(cc1Cl)Cl)C(C)(C)C
• InChI: InChI=1S/C17H20Cl2N2O2/c1-5-23-16(22)14-9-15(17(2,3)4)20-21(14)10-11-6-7-12(18)8-13(11)19/h6-9H,5,10H2,1-4H3
• InChIKey: ZEOUDONSOZRLAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-tert-butyl-2-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxylate
• Synonyms: Ethyl 3-tert-butyl-1-(2,4-dichlorobenzyl)-1H-pyrazole-5-carboxylate, tech; ethyl 3-(tert-butyl)-1-(2,4-dichlorobenzyl)-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 306936-96-9
• MDL Number: MFCD01571361
• PubChem SID: 162038400
• PubChem CID: 2737436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5448413
• LogD (pH = 7.4): 5.544861
• Log P: 5.544861
• Molar Refractivity: 104.1289 cm^3
• Polarizability: 35.822525 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 170°C/0.3mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH