3-tert-butyl-1-(2-fluorophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 100741
• Molecular Formular: C13H16FN3
• Molecular Mass: 233.2846432
• Monoisotopic Mass: 233.13282575
• SMILES: n1c(cc(n1c1ccccc1F)N)C(C)(C)C
• Canonical SMILES: Fc1ccccc1n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C13H16FN3/c1-13(2,3)11-8-12(15)17(16-11)10-7-5-4-6-9(10)14/h4-8H,15H2,1-3H3
• InChIKey: SIUZCLHYTJLOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(2-fluorophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-tert-butyl-2-(2-fluorophenyl)pyrazol-3-amine
• Synonyms: 5-tert-Butyl-2-(2-fluorophenyl)-2H-pyrazol-3ylamine

Database IDs

• MDL Number: MFCD04115077
• PubChem SID: 162087362
• PubChem CID: 2761187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3876264
• LogD (pH = 7.4): 3.3929694
• Log P: 3.3930378
• Molar Refractivity: 66.8837 cm^3
• Polarizability: 25.478697 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant