5-amino-1-(2,4-difluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 290397
• Molecular Formular: C11H8F2N4
• Molecular Mass: 234.2048264
• Monoisotopic Mass: 234.07170272
• SMILES: N#Cc1c(N)n(c2ccc(F)cc2F)nc1C
• Canonical SMILES: N#Cc1c(C)nn(c1N)c1ccc(cc1F)F
• InChI: InChI=1S/C11H8F2N4/c1-6-8(5-14)11(15)17(16-6)10-3-2-7(12)4-9(10)13/h2-4H,15H2,1H3
• InChIKey: PNSJVBVHKNJXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(2,4-difluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(2,4-difluorophenyl)-3-methylpyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(2,4-difluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 1020057-92-4
• PubChem SID: 180675928
• PubChem CID: 24729159

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5908332
• LogD (pH = 7.4): 1.5922811
• Log P: 1.5922996
• Molar Refractivity: 59.1193 cm^3
• Polarizability: 21.55393 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%