5-amino-1-[3-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carbonitrile

• ChemBase ID: 53704
• Molecular Formular: C10H6F3N5
• Molecular Mass: 253.1833496
• Monoisotopic Mass: 253.05752988
• SMILES: n1(c(c(cn1)C#N)N)c1c(C(F)(F)F)cccn1
• Canonical SMILES: N#Cc1cnn(c1N)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C10H6F3N5/c11-10(12,13)7-2-1-3-16-9(7)18-8(15)6(4-14)5-17-18/h1-3,5H,15H2
• InChIKey: GKZZYBJUXJKBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[3-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-[3-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-[3-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD06808548
• PubChem SID: 162058467
• PubChem CID: 46197347

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4300596
• LogD (pH = 7.4): 1.4301579
• Log P: 1.4301591
• Molar Refractivity: 58.2253 cm^3
• Polarizability: 20.126875 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 161 °C; 160-161°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%