ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 8675
• Molecular Formular: C12H12FN3O2
• Molecular Mass: 249.2409832
• Monoisotopic Mass: 249.09135486
• SMILES: c1(c(cnn1c1ccc(cc1)F)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc(cc1)F
• InChI: InChI=1S/C12H12FN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2,14H2,1H3
• InChIKey: RPPPCKSHIYWAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate
• Synonyms: 5-Amino-4-(ethoxycarbonyl)-1-(4-fluorophenyl)-1H-pyrazole; 1-[5-Amino-4-(ethoxycarbonyl)-1H-pyrazol-1-yl]-4-fluorobenzene; Ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 138907-68-3
• MDL Number: MFCD00173917
• PubChem SID: 160971982
• PubChem CID: 688689

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.47231
• LogD (pH = 7.4): 2.472415
• Log P: 2.4724162
• Molar Refractivity: 65.3637 cm^3
• Polarizability: 24.50972 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-150°C; 153 - 154 °C; 153-154°C
• Partition Coefficient: 1.702
• Hydrophobicity(logP): 3.148

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%