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

• ChemBase ID: 81652
• Molecular Formular: C15H17ClN2O2
• Molecular Mass: 292.76068
• Monoisotopic Mass: 292.09785547
• SMILES: n1(c2ccc(cc2)Cl)c(c(cn1)C(=O)OCC)CCC
• Canonical SMILES: CCCc1c(cnn1c1ccc(cc1)Cl)C(=O)OCC
• InChI: InChI=1S/C15H17ClN2O2/c1-3-5-14-13(15(19)20-4-2)10-17-18(14)12-8-6-11(16)7-9-12/h6-10H,3-5H2,1-2H3
• InChIKey: FHEOHDCVJDCEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-chlorophenyl)-5-propyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate
• Synonyms: ethyl 1-(4-chlorophenyl)-5-propyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 175137-16-3
• MDL Number: MFCD00173856
• PubChem SID: 162068771
• PubChem CID: 2777581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.190035
• LogD (pH = 7.4): 4.1900463
• Log P: 4.1900463
• Molar Refractivity: 80.2731 cm^3
• Polarizability: 30.975796 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%