3-(4-fluorophenyl)-1-(propan-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 810775
• Molecular Formular: C12H14FN3
• Molecular Mass: 219.2580632
• Monoisotopic Mass: 219.11717568
• SMILES: Nc1n(nc(c1)c1ccc(cc1)F)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(c(c1)N)C(C)C
• InChI: InChI=1S/C12H14FN3/c1-8(2)16-12(14)7-11(15-16)9-3-5-10(13)6-4-9/h3-8H,14H2,1-2H3
• InChIKey: GNKVCCTUNBRNTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-(propan-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-isopropylpyrazol-3-amine
• Synonyms: 5-(4-FLUORO-PHENYL)-2-ISOPROPYL-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 1017781-32-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.607305
• LogD (pH = 7.4): 2.6105895
• Log P: 2.6106315
• Molar Refractivity: 73.0631 cm^3
• Polarizability: 24.306412 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%