ethyl 1-(2,6-dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 41559
• Molecular Formular: C14H14Cl2N2O2
• Molecular Mass: 313.17916
• Monoisotopic Mass: 312.04323306
• SMILES: n1(nc(c(c1C)C(=O)OCC)C)c1c(Cl)cccc1Cl
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1C)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H14Cl2N2O2/c1-4-20-14(19)12-8(2)17-18(9(12)3)13-10(15)6-5-7-11(13)16/h5-7H,4H2,1-3H3
• InChIKey: MICGKQTZVXSCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,6-dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2,6-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxylate
• Synonyms: Ethyl 1-(2,6-dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD08056634
• PubChem SID: 162046322
• PubChem CID: 18526006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.958245
• LogD (pH = 7.4): 3.9583685
• Log P: 3.95837
• Molar Refractivity: 80.5444 cm^3
• Polarizability: 31.005358 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%