ethyl 5-amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 123836
• Molecular Formular: C12H12FN3O2
• Molecular Mass: 249.2409832
• Monoisotopic Mass: 249.09135486
• SMILES: c1(c(cnn1c1cc(F)ccc1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1cccc(c1)F
• InChI: InChI=1S/C12H12FN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-4-8(13)6-9/h3-7H,2,14H2,1H3
• InChIKey: YSWPRCFEKILVOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(3-fluorophenyl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(3-fluorophenyl)-1H-pyrazole-4-carboxylate

Database IDs

• PubChem SID: 162218189
• PubChem CID: 45494362

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4723103
• LogD (pH = 7.4): 2.472415
• Log P: 2.4724162
• Molar Refractivity: 65.3637 cm^3
• Polarizability: 24.512127 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true