ethyl 1-methyl-5-(trichloroprop-2-enamido)-1H-pyrazole-4-carboxylate

• ChemBase ID: 81633
• Molecular Formular: C10H10Cl3N3O3
• Molecular Mass: 326.5637
• Monoisotopic Mass: 324.97877424
• SMILES: N(c1c(cnn1C)C(=O)OCC)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: CCOC(=O)c1cnn(c1NC(=O)C(=C(Cl)Cl)Cl)C
• InChI: InChI=1S/C10H10Cl3N3O3/c1-3-19-10(18)5-4-14-16(2)8(5)15-9(17)6(11)7(12)13/h4H,3H2,1-2H3,(H,15,17)
• InChIKey: XEBPRFNLMGUDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-5-(trichloroprop-2-enamido)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-5-(trichloroprop-2-enamido)pyrazole-4-carboxylate
• Synonyms: ethyl 1-methyl-5-[(2,3,3-trichloroacryloyl)amino]-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD00108372
• PubChem SID: 162068752
• PubChem CID: 2777550

CALCULATED PROPERTIES

• Acid pKa: 11.756453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6379595
• LogD (pH = 7.4): 2.6379476
• Log P: 2.637966
• Molar Refractivity: 95.6902 cm^3
• Polarizability: 27.54017 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true