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

• ChemBase ID: 86316
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: n1(c2ccc(cc2)C=O)nc(C(C)(C)C)cc1C(C)(C)C
• Canonical SMILES: O=Cc1ccc(cc1)n1nc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C18H24N2O/c1-17(2,3)15-11-16(18(4,5)6)20(19-15)14-9-7-13(12-21)8-10-14/h7-12H,1-6H3
• InChIKey: JUIVRXPUMCKSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090222
• PubChem SID: 162073432
• PubChem CID: 2798446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.167077
• LogD (pH = 7.4): 5.167525
• Log P: 5.1675305
• Molar Refractivity: 87.841 cm^3
• Polarizability: 33.90135 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false