3-methyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-amine

• ChemBase ID: 122639
• Molecular Formular: C11H10F3N3O
• Molecular Mass: 257.2118096
• Monoisotopic Mass: 257.07759662
• SMILES: n1(c(cc(n1)C)N)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)n1nc(cc1N)C)(F)F
• InChI: InChI=1S/C11H10F3N3O/c1-7-6-10(15)17(16-7)8-2-4-9(5-3-8)18-11(12,13)14/h2-6H,15H2,1H3
• InChIKey: BGHFCLLPFXATNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine
• Synonyms: 3-methyl-1-(4-(trifluoromethoxy)phenyl)-1H-pyrazol-5-amine; 3-methyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD03034587
• PubChem SID: 162216992
• PubChem CID: 706388

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8701117
• LogD (pH = 7.4): 2.8817606
• Log P: 2.881911
• Molar Refractivity: 56.0352 cm^3
• Polarizability: 22.141634 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.778

Product Information

• Purity: 95%