ethyl 3-tert-butyl-1-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxylate

• ChemBase ID: 73387
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: n1c(cc(n1Cc1cc(ccc1)C)C(=O)OCC)C(C)(C)C
• Canonical SMILES: CCOC(=O)c1cc(nn1Cc1cccc(c1)C)C(C)(C)C
• InChI: InChI=1S/C18H24N2O2/c1-6-22-17(21)15-11-16(18(3,4)5)19-20(15)12-14-9-7-8-13(2)10-14/h7-11H,6,12H2,1-5H3
• InChIKey: NAILUNOYAKADCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-tert-butyl-1-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-tert-butyl-2-[(3-methylphenyl)methyl]pyrazole-3-carboxylate
• Synonyms: 3-(tert-Butyl)-5-(ethoxycarbonyl)-1-(3-methylbenzyl)-1H-pyrazole; 3-{[3-(tert-Butyl)-5-(ethoxycarbonyl)-1H-pyrazol-1-yl]methyl}toluene; Ethyl 3-(tert-butyl)-1-(3-methylbenzyl)-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 306936-95-8
• MDL Number: MFCD01571360
• PubChem SID: 162038307
• PubChem CID: 2737427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8501735
• LogD (pH = 7.4): 4.8501925
• Log P: 4.850193
• Molar Refractivity: 99.5605 cm^3
• Polarizability: 33.810696 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135°C/0.3mm

Safety Information

• Storage Warning: Irritant