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

• ChemBase ID: 59346
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1(c(cc(n1)C(C)(C)C)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C14H19N3/c1-10-5-7-11(8-6-10)17-13(15)9-12(16-17)14(2,3)4/h5-9H,15H2,1-4H3
• InChIKey: ITHNHEWXIBNEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-tert-butyl-2-(4-methylphenyl)pyrazol-3-amine
• Synonyms: 3-(tert-Butyl)-1-(p-tolyl)-1H-pyrazol-5-amine; 3-tert-Butyl-1-(4-methylphenyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 285984-25-0
• MDL Number: MFCD04115090
• PubChem SID: 162064109
• PubChem CID: 2974132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7579765
• LogD (pH = 7.4): 3.763684
• Log P: 3.7637575
• Molar Refractivity: 71.7085 cm^3
• Polarizability: 27.621786 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.507

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%