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

• ChemBase ID: 812045
• Molecular Formular: C13H15Cl2N3
• Molecular Mass: 284.1843
• Monoisotopic Mass: 283.06430286
• SMILES: Nc1n(nc(c1)C(C)(C)C)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1nc(cc1N)C(C)(C)C)Cl
• InChI: InChI=1S/C13H15Cl2N3/c1-13(2,3)11-7-12(16)18(17-11)10-6-8(14)4-5-9(10)15/h4-7H,16H2,1-3H3
• InChIKey: KKZYUJMFCXQJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(2,5-dichlorophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-tert-butyl-2-(2,5-dichlorophenyl)pyrazol-3-amine
• Synonyms: 5-TERT-BUTYL-2-(2,5-DICHLORO-PHENYL)-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 1017781-20-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4528418
• LogD (pH = 7.4): 4.4583545
• Log P: 4.4584255
• Molar Refractivity: 76.2769 cm^3
• Polarizability: 29.572578 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%