ethyl 5-amino-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate

• ChemBase ID: 254613
• Molecular Formular: C13H12F3N3O2
• Molecular Mass: 299.2484896
• Monoisotopic Mass: 299.0881613
• SMILES: c1(c(cnn1c1cc(C(F)(F)F)ccc1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c1-2-21-12(20)10-7-18-19(11(10)17)9-5-3-4-8(6-9)13(14,15)16/h3-7H,2,17H2,1H3
• InChIKey: RQYUCFMSMACGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 110821-29-9
• MDL Number: MFCD07388524
• PubChem SID: 164310523
• PubChem CID: 13802152

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2074566
• LogD (pH = 7.4): 3.2075615
• Log P: 3.2075627
• Molar Refractivity: 71.121 cm^3
• Polarizability: 25.985548 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.4

Product Information

• Purity: 95%