ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 88393
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: [nH]1c(cc(n1)c1ccc(cc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2O2/c1-2-17-12(16)11-7-10(14-15-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: AAXKEDUSKXDFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-(4-chlorophenyl)-2H-pyrazole-3-carboxylate
• Synonyms: 5-(Ethoxycarbonyl)-3-(4-chlorophenyl)-1H-pyrazole; Ethyl 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate

Database IDs

• CAS Number: 938182-43-5
• MDL Number: MFCD03130040
• PubChem SID: 162075351
• PubChem CID: 619485

CALCULATED PROPERTIES

• Acid pKa: 8.567185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1944656
• LogD (pH = 7.4): 3.1669674
• Log P: 3.1948361
• Molar Refractivity: 65.9658 cm^3
• Polarizability: 26.221865 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.974

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%