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

• ChemBase ID: 67951
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: N1N=C(CC1=O)C
• Canonical SMILES: O=C1NN=C(C1)C
• InChI: InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H2,1H3,(H,6,7)
• InChIKey: NHLAPJMCARJFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 3-methyl-5-pyrazolone
• Synonyms: 3-Methyl-2-pyrazolin-5-one; 3-methyl-1H-pyrazol-5(4H)-one; 3-METHYL-5-PYRAZOLONE; 2,4-Dihydro-5-methyl-3H-pyrazol-3-one; 3-Methyl-2-pyrazolin-5-one; 3-methyl-4,5-dihydro-1H-pyrazol-5-one; 苄基 丙酸酯

Database IDs

• CAS Number: 108-26-9
• EC Number: 203-565-3
• MDL Number: MFCD00020699
• PubChem SID: 162033684
• PubChem CID: 7920

CALCULATED PROPERTIES

• Acid pKa: 11.785772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35498333
• LogD (pH = 7.4): -0.3549505
• Log P: -0.3549339
• Molar Refractivity: 24.8182 cm^3
• Polarizability: 9.351745 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-224°C; 221 - 223°C
• Hydrophobicity(logP): -0.4

Safety Information

• Storage Warning: IRRITANT
• RTECS: UQ9451500
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%; 98+%

DETAILS

MP Biomedicals - 05211490

MP Biomedicals Rare Chemical collection