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

• ChemBase ID: 43803
• Molecular Formular: C12H11F2N3O2
• Molecular Mass: 267.2314464
• Monoisotopic Mass: 267.08193305
• SMILES: n1(c(c(cn1)C(=O)OCC)N)c1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc(cc1F)F
• InChI: InChI=1S/C12H11F2N3O2/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: DGBJZQRJXYRKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 138907-72-9
• MDL Number: MFCD03407822
• PubChem SID: 162048566
• PubChem CID: 24729166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6150184
• LogD (pH = 7.4): 2.6151168
• Log P: 2.6151183
• Molar Refractivity: 65.5801 cm^3
• Polarizability: 24.282162 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 128 °C; 127-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%