1-(2,4,5-trifluorophenyl)-1H-pyrazol-3-amine

• ChemBase ID: 243283
• Molecular Formular: C9H6F3N3
• Molecular Mass: 213.1592496
• Monoisotopic Mass: 213.05138187
• SMILES: n1(c2cc(c(cc2F)F)F)nc(cc1)N
• Canonical SMILES: Nc1ccn(n1)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C9H6F3N3/c10-5-3-7(12)8(4-6(5)11)15-2-1-9(13)14-15/h1-4H,(H2,13,14)
• InChIKey: LXEZZUZVJWFRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,5-trifluorophenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(2,4,5-trifluorophenyl)pyrazol-3-amine
• Synonyms: 1-(2,4,5-trifluorophenyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD19673468
• PubChem SID: 164299193
• PubChem CID: 64192118

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.250411
• LogD (pH = 7.4): 2.252673
• Log P: 2.2527018
• Molar Refractivity: 50.0828 cm^3
• Polarizability: 17.747599 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.896

Product Information

• Purity: 95%