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

• ChemBase ID: 269877
• Molecular Formular: C9H12ClN3O3
• Molecular Mass: 245.66288
• Monoisotopic Mass: 245.05671894
• SMILES: c1(c(cnn1C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1cnn(c1NC(=O)CCl)C
• InChI: InChI=1S/C9H12ClN3O3/c1-3-16-9(15)6-5-11-13(2)8(6)12-7(14)4-10/h5H,3-4H2,1-2H3,(H,12,14)
• InChIKey: FRPNFJSPPQTIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2-chloroacetamido)-1-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(2-chloroacetamido)-1-methylpyrazole-4-carboxylate
• Synonyms: ethyl 5-(2-chloroacetamido)-1-methyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD10465264
• PubChem SID: 164325787
• PubChem CID: 22695601

CALCULATED PROPERTIES

• Acid pKa: 12.041521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2757293
• LogD (pH = 7.4): 1.2757264
• Log P: 1.275736
• Molar Refractivity: 70.6048 cm^3
• Polarizability: 22.06496 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.049

Product Information

• Purity: 95%