5-amino-3-methyl-1-(2,3,5,6-tetrafluorophenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 290400
• Molecular Formular: C11H6F4N4
• Molecular Mass: 270.1857528
• Monoisotopic Mass: 270.05285909
• SMILES: N#Cc1c(N)n(c2c(F)c(F)cc(F)c2F)nc1C
• Canonical SMILES: N#Cc1c(C)nn(c1N)c1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C11H6F4N4/c1-4-5(3-16)11(17)19(18-4)10-8(14)6(12)2-7(13)9(10)15/h2H,17H2,1H3
• InChIKey: QHVYINIYGHMDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-1-(2,3,5,6-tetrafluorophenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-3-methyl-1-(2,3,5,6-tetrafluorophenyl)-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 1072944-90-1
• PubChem SID: 180675931
• PubChem CID: 46739203

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8763397
• LogD (pH = 7.4): 1.8776863
• Log P: 1.8777034
• Molar Refractivity: 59.5521 cm^3
• Polarizability: 21.227161 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%