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

• ChemBase ID: 9832
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: C1(=NN(C(=O)C1)C)C(C)(C)C
• Canonical SMILES: O=C1CC(=NN1C)C(C)(C)C
• InChI: InChI=1S/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5H2,1-4H3
• InChIKey: QTLHXZDNJCSMMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87031-30-9
• MDL Number: MFCD00051761
• Beilstein Number: 5808391
• PubChem SID: 160973139
• PubChem CID: 2735686

CALCULATED PROPERTIES

• Acid pKa: 12.445104
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.668231
• LogD (pH = 7.4): 1.668274
• Log P: 1.6682786
• Molar Refractivity: 43.4173 cm^3
• Polarizability: 16.676847 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-151°C; 150-152°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 98%