ethyl 5-(2-chlorophenyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 239866
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1(n[nH]c(c1)c1c(Cl)cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1)c1ccccc1Cl
• InChI: InChI=1S/C12H11ClN2O2/c1-2-17-12(16)11-7-10(14-15-11)8-5-3-4-6-9(8)13/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: PLHYARIAPLPEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2-chlorophenyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(2-chlorophenyl)-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 5-(2-chlorophenyl)-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD09749412
• PubChem SID: 164295776
• PubChem CID: 46741274

CALCULATED PROPERTIES

• Acid pKa: 9.1091385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9947317
• LogD (pH = 7.4): 2.9866405
• Log P: 2.9948363
• Molar Refractivity: 65.9658 cm^3
• Polarizability: 26.23012 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.724

Product Information

• Purity: 95%