ethyl 1-(3-aminophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 256828
• Molecular Formular: C13H12F3N3O2
• Molecular Mass: 299.2484896
• Monoisotopic Mass: 299.0881613
• SMILES: c1(c(cnn1c1cc(N)ccc1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1cccc(c1)N
• InChI: InChI=1S/C13H12F3N3O2/c1-2-21-12(20)10-7-18-19(11(10)13(14,15)16)9-5-3-4-8(17)6-9/h3-7H,2,17H2,1H3
• InChIKey: CKNRNNQEXGLRRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099491
• PubChem SID: 164312738
• PubChem CID: 39869692

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.378375
• LogD (pH = 7.4): 2.3881469
• Log P: 2.388273
• Molar Refractivity: 71.7452 cm^3
• Polarizability: 25.993048 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 3.196

Product Information

• Purity: 95%