5-amino-3-methyl-1-(pentafluorophenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 292076
• Molecular Formular: C11H5F5N4
• Molecular Mass: 288.176216
• Monoisotopic Mass: 288.04343728
• SMILES: N#Cc1c(N)n(c2c(F)c(F)c(F)c(F)c2F)nc1C
• Canonical SMILES: N#Cc1c(C)nn(c1N)c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C11H5F5N4/c1-3-4(2-17)11(18)20(19-3)10-8(15)6(13)5(12)7(14)9(10)16/h18H2,1H3
• InChIKey: MIFKBUUCDOZSAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-1-(pentafluorophenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-methyl-1-(pentafluorophenyl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-3-methyl-1-(perfluorophenyl)-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 1072944-84-3
• MDL Number: MFCD11053834
• PubChem SID: 180677607
• PubChem CID: 46738947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0190418
• LogD (pH = 7.4): 2.0203881
• Log P: 2.0204055
• Molar Refractivity: 59.7685 cm^3
• Polarizability: 21.125618 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%