3-tert-butyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 87535
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: N1=C(C(C)(C)C)CC(=O)N1c1ccccc1
• Canonical SMILES: CC(C1=NN(C(=O)C1)c1ccccc1)(C)C
• InChI: InChI=1S/C13H16N2O/c1-13(2,3)11-9-12(16)15(14-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
• InChIKey: NOSULZKBEJXMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-tert-butyl-2-phenyl-4H-pyrazol-3-one
• Synonyms: 3-tert-Butyl-1-phenyl-1H-pyrazol-5(4H)-one; 5-tert-Butyl-2,4-dihydro-3H-pyrazol-3-one; 3-tert-Butyl-1-phenyl-2-pyrazolin-5-one; 3-叔-丁基-1-苯基-2-吡唑啉-5-酮

Database IDs

• CAS Number: 6631-89-6
• MDL Number: MFCD00051762
• Beilstein Number: 4804384
• PubChem SID: 162074575
• PubChem CID: 245718

CALCULATED PROPERTIES

• Acid pKa: 13.042646
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.326237
• LogD (pH = 7.4): 3.326236
• Log P: 3.326237
• Molar Refractivity: 63.1949 cm^3
• Polarizability: 24.40497 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-113°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%