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

• ChemBase ID: 35106
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N1=C(CC(=O)N1)C(C)(C)C
• Canonical SMILES: CC(C1=NNC(=O)C1)(C)C
• InChI: InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H2,1-3H3,(H,9,10)
• InChIKey: VDNOHRWEOSDGQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29211-68-5
• EC Number: 000-000-0
• MDL Number: MFCD00051760
• Beilstein Number: 775174
• PubChem SID: 160998413
• PubChem CID: 520421

CALCULATED PROPERTIES

• Acid pKa: 11.719952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4445418
• LogD (pH = 7.4): 1.4445829
• Log P: 1.4446025
• Molar Refractivity: 38.5206 cm^3
• Polarizability: 14.840592 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-212°C
• Partition Coefficient: 0.98
• Hydrophobicity(logP): 0.837

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%