1,3-dimethyl 5-(4-chlorophenyl)-1H-pyrazole-1,3-dicarboxylate

• ChemBase ID: 115367
• Molecular Formular: C13H11ClN2O4
• Molecular Mass: 294.69044
• Monoisotopic Mass: 294.04073452
• SMILES: n1(nc(cc1c1ccc(cc1)Cl)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)n1nc(cc1c1ccc(cc1)Cl)C(=O)OC
• InChI: InChI=1S/C13H11ClN2O4/c1-19-12(17)10-7-11(16(15-10)13(18)20-2)8-3-5-9(14)6-4-8/h3-7H,1-2H3
• InChIKey: JJMREYXJKRQVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-(4-chlorophenyl)-1H-pyrazole-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-(4-chlorophenyl)pyrazole-1,3-dicarboxylate
• Synonyms: dimethyl 5-(4-chlorophenyl)-1H-pyrazole-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD10090622
• PubChem SID: 162100436
• PubChem CID: 20994641

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5771284
• LogD (pH = 7.4): 2.5771284
• Log P: 2.5771284
• Molar Refractivity: 72.1111 cm^3
• Polarizability: 28.86661 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.903

Product Information

• Purity: 95+%