1-[(pentafluorophenyl)methyl]-1H-pyrazol-4-amine

• ChemBase ID: 122284
• Molecular Formular: C10H6F5N3
• Molecular Mass: 263.166756
• Monoisotopic Mass: 263.04818831
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)Cn1ncc(c1)N
• Canonical SMILES: Nc1cnn(c1)Cc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C10H6F5N3/c11-6-5(3-18-2-4(16)1-17-18)7(12)9(14)10(15)8(6)13/h1-2H,3,16H2
• InChIKey: ONZQBJPAJHMZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(pentafluorophenyl)methyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[(pentafluorophenyl)methyl]pyrazol-4-amine
• Synonyms: 1-((perfluorophenyl)methyl)-1H-pyrazol-4-amine

Database IDs

• PubChem SID: 162216637
• PubChem CID: 7176040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0101273
• LogD (pH = 7.4): 2.0101624
• Log P: 2.0101628
• Molar Refractivity: 65.3564 cm^3
• Polarizability: 18.67521 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true