1-methyl-3-(propan-2-yl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 270110
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N1=C(CC(=O)N1C)C(C)C
• Canonical SMILES: O=C1CC(=NN1C)C(C)C
• InChI: InChI=1S/C7H12N2O/c1-5(2)6-4-7(10)9(3)8-6/h5H,4H2,1-3H3
• InChIKey: WPQPFSSBBYCLEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(propan-2-yl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-isopropyl-2-methyl-4H-pyrazol-3-one
• Synonyms: 1-methyl-3-(propan-2-yl)-4,5-dihydro-1H-pyrazol-5-one

Database IDs

• MDL Number: MFCD09028466
• PubChem SID: 164326020
• PubChem CID: 10855544

CALCULATED PROPERTIES

• Acid pKa: 12.577809
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1122147
• LogD (pH = 7.4): 1.1122608
• Log P: 1.1122643
• Molar Refractivity: 38.9163 cm^3
• Polarizability: 14.840592 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.259

Product Information

• Purity: 95%