ethyl 5-amino-1-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 41447
• Molecular Formular: C12H11Cl2N3O2
• Molecular Mass: 300.14064
• Monoisotopic Mass: 299.02283197
• SMILES: n1(c(c(cn1)C(=O)OCC)N)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H11Cl2N3O2/c1-2-19-12(18)8-6-16-17(11(8)15)10-4-3-7(13)5-9(10)14/h3-6H,2,15H2,1H3
• InChIKey: XOBRIYKLMQJCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83279-66-7
• MDL Number: MFCD01569432
• PubChem SID: 162046210
• PubChem CID: 157892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5377007
• LogD (pH = 7.4): 3.5378025
• Log P: 3.5378036
• Molar Refractivity: 74.7569 cm^3
• Polarizability: 28.62891 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 178 °C; 175-178°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%