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

• ChemBase ID: 117917
• Molecular Formular: C13H14FN3O2
• Molecular Mass: 263.2675632
• Monoisotopic Mass: 263.10700492
• SMILES: c1(c(n(nc1)Cc1c(F)cccc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1N)Cc1ccccc1F
• InChI: InChI=1S/C13H14FN3O2/c1-2-19-13(18)10-7-16-17(12(10)15)8-9-5-3-4-6-11(9)14/h3-7H,2,8,15H2,1H3
• InChIKey: HADHFSVODRHBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 137278-69-4
• MDL Number: MFCD16631855
• PubChem SID: 162091112
• PubChem CID: 15163347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5387092
• LogD (pH = 7.4): 2.538928
• Log P: 2.538931
• Molar Refractivity: 80.518 cm^3
• Polarizability: 25.622158 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.834

Product Information

• Purity: 95+%