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

• ChemBase ID: 121284
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1(n(nc(c1)c1ccc(cc1)Cl)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(nn1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2O2/c1-15-11(12(16)17-2)7-10(14-15)8-3-5-9(13)6-4-8/h3-7H,1-2H3
• InChIKey: DRCATWBDNFNOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-chlorophenyl)-1-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-(4-chlorophenyl)-2-methylpyrazole-3-carboxylate
• Synonyms: methyl 3-(4-chlorophenyl)-1-methyl-1H-pyrazole-5-carboxylate

Database IDs

• PubChem SID: 162215637
• PubChem CID: 13370530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9616985
• LogD (pH = 7.4): 2.9617043
• Log P: 2.9617043
• Molar Refractivity: 76.4332 cm^3
• Polarizability: 26.142227 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true