1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 61590
• Molecular Formular: C6H4F3N3
• Molecular Mass: 175.1112696
• Monoisotopic Mass: 175.0357318
• SMILES: c1(c(cn(n1)C)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1cn(nc1C(F)(F)F)C
• InChI: InChI=1S/C6H4F3N3/c1-12-3-4(2-10)5(11-12)6(7,8)9/h3H,1H3
• InChIKey: YXRPXQBZZYMFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
• Synonyms: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD12403326
• PubChem SID: 162027331
• PubChem CID: 24993123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5209007
• LogD (pH = 7.4): 1.5209008
• Log P: 1.5209008
• Molar Refractivity: 46.2847 cm^3
• Polarizability: 12.211231 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 °C; 160°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%