ethyl 1-(3,4-dichlorophenyl)-5-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 79230
• Molecular Formular: C13H12Cl2N2O2
• Molecular Mass: 299.15258
• Monoisotopic Mass: 298.02758299
• SMILES: n1(c2ccc(c(c2)Cl)Cl)c(c(cn1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H12Cl2N2O2/c1-3-19-13(18)10-7-16-17(8(10)2)9-4-5-11(14)12(15)6-9/h4-7H,3H2,1-2H3
• InChIKey: INZICLZTSHHVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3,4-dichlorophenyl)-5-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(3,4-dichlorophenyl)-5-methylpyrazole-4-carboxylate
• Synonyms: ethyl 1-(3,4-dichlorophenyl)-5-methyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 208944-53-0
• MDL Number: MFCD02090601
• PubChem SID: 162043993
• PubChem CID: 2774869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8269868
• LogD (pH = 7.4): 3.8269997
• Log P: 3.827
• Molar Refractivity: 75.9529 cm^3
• Polarizability: 29.24069 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%