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

• ChemBase ID: 124311
• Molecular Formular: C12H12FN3O2
• Molecular Mass: 249.2409832
• Monoisotopic Mass: 249.09135486
• SMILES: n1(c(c(cn1)C(=O)OCC)N)c1c(F)cccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccccc1F
• InChI: InChI=1S/C12H12FN3O2/c1-2-18-12(17)8-7-15-16(11(8)14)10-6-4-3-5-9(10)13/h3-7H,2,14H2,1H3
• InChIKey: NYHXOVWRDYMNGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 618070-65-8
• MDL Number: MFCD03407403
• PubChem SID: 162218664
• PubChem CID: 4366863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4723163
• LogD (pH = 7.4): 2.472415
• Log P: 2.4724162
• Molar Refractivity: 65.3637 cm^3
• Polarizability: 24.517073 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.2

Product Information

• Purity: 95%