4-(3,5-di-tert-butyl-1H-pyrazol-1-yl)aniline

• ChemBase ID: 101957
• Molecular Formular: C17H25N3
• Molecular Mass: 271.4005
• Monoisotopic Mass: 271.20484782
• SMILES: n1(nc(cc1C(C)(C)C)C(C)(C)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)n1nc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C17H25N3/c1-16(2,3)14-11-15(17(4,5)6)20(19-14)13-9-7-12(18)8-10-13/h7-11H,18H2,1-6H3
• InChIKey: FMNZOGJPLKROCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-di-tert-butyl-1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 4-(3,5-di-tert-butylpyrazol-1-yl)aniline
• Synonyms: 4-[3,5-di(tert-butyl)-1H-pyrazol-1-yl]aniline

Database IDs

• CAS Number: 52708-33-5
• MDL Number: MFCD01314419
• PubChem SID: 162089576
• PubChem CID: 2741613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.465545
• LogD (pH = 7.4): 4.623658
• Log P: 4.6261024
• Molar Refractivity: 85.9574 cm^3
• Polarizability: 33.160534 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%