1-(pentafluorophenyl)-1H-pyrazol-3-amine

• ChemBase ID: 240458
• Molecular Formular: C9H4F5N3
• Molecular Mass: 249.140176
• Monoisotopic Mass: 249.03253824
• SMILES: c1(n2nc(cc2)N)c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Nc1ccn(n1)c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H4F5N3/c10-4-5(11)7(13)9(8(14)6(4)12)17-2-1-3(15)16-17/h1-2H,(H2,15,16)
• InChIKey: LWTSDLZQJWUHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentafluorophenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(pentafluorophenyl)pyrazol-3-amine
• Synonyms: 1-(pentafluorophenyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD13219693
• PubChem SID: 164296368
• PubChem CID: 61176415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5359862
• LogD (pH = 7.4): 2.5380788
• Log P: 2.5381055
• Molar Refractivity: 50.5156 cm^3
• Polarizability: 17.54729 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.047

Product Information

• Purity: 95%