3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-amine

• ChemBase ID: 306985
• Molecular Formular: C12H14FN3
• Molecular Mass: 219.2580632
• Monoisotopic Mass: 219.11717568
• SMILES: c1(c(n(nc1CC)C)N)c1ccc(cc1)F
• Canonical SMILES: CCc1nn(c(c1c1ccc(cc1)F)N)C
• InChI: InChI=1S/C12H14FN3/c1-3-10-11(12(14)16(2)15-10)8-4-6-9(13)7-5-8/h4-7H,3,14H2,1-2H3
• InChIKey: VYIRDYHJGDIXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-ethyl-4-(4-fluorophenyl)-2-methylpyrazol-3-amine
• Synonyms: 3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 956268-27-2
• MDL Number: MFCD08691466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2718537
• LogD (pH = 7.4): 2.2831583
• Log P: 2.2833042
• Molar Refractivity: 73.4861 cm^3
• Polarizability: 24.22616 Å^3
• Polar Surface Area: 43.84 Å^2