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

• ChemBase ID: 66772
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: Nc1n(nc(c1)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C14H19N3O2S/c1-10-5-7-11(8-6-10)20(18,19)17-13(15)9-12(16-17)14(2,3)4/h5-9H,15H2,1-4H3
• InChIKey: BNHHNLDBQNDHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 285984-25-0
• PubChem SID: 162032508
• PubChem CID: 12552727

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9110072
• LogD (pH = 7.4): 2.9114907
• Log P: 2.9114969
• Molar Refractivity: 80.0545 cm^3
• Polarizability: 31.04777 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%