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

• ChemBase ID: 40534
• Molecular Formular: C14H14Cl2N2O2
• Molecular Mass: 313.17916
• Monoisotopic Mass: 312.04323306
• SMILES: n1(nc(c(c1C)C(=O)OCC)C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1C)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H14Cl2N2O2/c1-4-20-14(19)13-8(2)17-18(9(13)3)10-5-6-11(15)12(16)7-10/h5-7H,4H2,1-3H3
• InChIKey: HEQOTPGEGGVTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 477710-51-3
• MDL Number: MFCD02083022
• PubChem SID: 162045297
• PubChem CID: 1491356

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.958237
• LogD (pH = 7.4): 3.9583683
• Log P: 3.95837
• Molar Refractivity: 80.5444 cm^3
• Polarizability: 30.99573 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 81 - 84 °C; 81-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%