ethyl 3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 57464
• Molecular Formular: C12H10Cl2N2O2
• Molecular Mass: 285.126
• Monoisotopic Mass: 284.01193293
• SMILES: c1c(ccc(c1Cl)c1cc(C(=O)OCC)[nH]n1)Cl
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H10Cl2N2O2/c1-2-18-12(17)11-6-10(15-16-11)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3,(H,15,16)
• InChIKey: RGHKCERLJWBJSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-(2,4-dichlorophenyl)-2H-pyrazole-3-carboxylate
• Synonyms: Ethyl 3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 1036239-60-7
• MDL Number: MFCD09749418
• PubChem SID: 162062227
• PubChem CID: 602893

CALCULATED PROPERTIES

• Acid pKa: 8.377678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7983153
• LogD (pH = 7.4): 3.7565272
• Log P: 3.7988808
• Molar Refractivity: 70.7706 cm^3
• Polarizability: 28.137177 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false