1-methyl-3-propyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 78994
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N1(N=C(CCC)CC1=O)C
• Canonical SMILES: CCCC1=NN(C(=O)C1)C
• InChI: InChI=1S/C7H12N2O/c1-3-4-6-5-7(10)9(2)8-6/h3-5H2,1-2H3
• InChIKey: RULINAPACRUGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-propyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-methyl-5-propyl-4H-pyrazol-3-one
• Synonyms: 1-methyl-3-propyl-4,5-dihydro-1H-pyrazol-5-one; 2,4-Dihydro-2-methyl-5-n-propyl-3H-pyrazol-3-one; 1-Methyl-3-n-propyl-2-pyrazolin-5-one; 1-甲基-3-正-丙基-2-吡唑啉-5-酮

Database IDs

• CAS Number: 31272-04-5
• MDL Number: MFCD00051849
• Beilstein Number: 637013
• PubChem SID: 162043757
• PubChem CID: 520516

CALCULATED PROPERTIES

• Acid pKa: 12.678606
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0137866
• LogD (pH = 7.4): 1.0138437
• Log P: 1.0138466
• Molar Refractivity: 38.9428 cm^3
• Polarizability: 14.840592 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C; 114-118°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%