3-tert-butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 256803
• Molecular Formular: C13H16FN3
• Molecular Mass: 233.2846432
• Monoisotopic Mass: 233.13282575
• SMILES: n1n(c(cc1C(C)(C)C)N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C13H16FN3/c1-13(2,3)11-8-12(15)17(16-11)10-6-4-9(14)5-7-10/h4-8H,15H2,1-3H3
• InChIKey: BYZGQEFEOZXWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-tert-butyl-2-(4-fluorophenyl)pyrazol-3-amine
• Synonyms: 3-tert-butyl-1-(4-fluorophenyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 778611-16-8
• MDL Number: MFCD04115094
• PubChem SID: 164312713
• PubChem CID: 2060573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3872576
• LogD (pH = 7.4): 3.3929646
• Log P: 3.3930378
• Molar Refractivity: 66.8837 cm^3
• Polarizability: 25.471014 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 3.349

Product Information

• Purity: 95%; 98%