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

• ChemBase ID: 122283
• Molecular Formular: C12H13F2N3O
• Molecular Mass: 253.2479264
• Monoisotopic Mass: 253.10266849
• SMILES: n1(nc(c(c1C)N)C)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCn1nc(c(c1C)N)C
• InChI: InChI=1S/C12H13F2N3O/c1-7-12(15)8(2)17(16-7)6-18-11-4-3-9(13)5-10(11)14/h3-5H,6,15H2,1-2H3
• InChIKey: HACMXUZTKLJVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenoxymethyl)-3,5-dimethyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(2,4-difluorophenoxymethyl)-3,5-dimethylpyrazol-4-amine
• Synonyms: 1-((2,4-difluorophenoxy)methyl)-3,5-dimethyl-1H-pyrazol-4-amine

Database IDs

• PubChem SID: 162216636
• PubChem CID: 7017262

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9421059
• LogD (pH = 7.4): 1.9426588
• Log P: 1.9426658
• Molar Refractivity: 75.1975 cm^3
• Polarizability: 23.355341 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true