5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile

• ChemBase ID: 44384
• Molecular Formular: C11H6F3N5O2
• Molecular Mass: 297.1928496
• Monoisotopic Mass: 297.04735912
• SMILES: c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])n1c(c(cn1)C#N)N
• Canonical SMILES: N#Cc1cnn(c1N)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C11H6F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2
• InChIKey: CHSSXZWQMONVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 74990-43-5
• MDL Number: MFCD00205968
• PubChem SID: 162049147
• PubChem CID: 2797272

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.993219
• LogD (pH = 7.4): 1.9933565
• Log P: 1.9933583
• Molar Refractivity: 67.3934 cm^3
• Polarizability: 23.623825 Å^3
• Polar Surface Area: 113.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233 °C; 231-233°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%