ethyl 5-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate

• ChemBase ID: 43805
• Molecular Formular: C13H11BrF3N3O2
• Molecular Mass: 378.1445496
• Monoisotopic Mass: 376.99867327
• SMILES: c1(c(cnn1c1cc(C(F)(F)F)c(cc1)Br)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C13H11BrF3N3O2/c1-2-22-12(21)8-6-19-20(11(8)18)7-3-4-10(14)9(5-7)13(15,16)17/h3-6H,2,18H2,1H3
• InChIKey: DKTHEUAJPNDRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate; Ethyl 5-amino-1-[4-bromo-3-(trifluoromethyl)-phenyl]-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD12827774
• PubChem SID: 162048568
• PubChem CID: 45588296

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9762092
• LogD (pH = 7.4): 3.976314
• Log P: 3.9763155
• Molar Refractivity: 78.7438 cm^3
• Polarizability: 29.048464 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 152 °C; 151-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%