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

• ChemBase ID: 78988
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: N1=C(CC(=O)N1)CCC
• Canonical SMILES: CCCC1=NNC(=O)C1
• InChI: InChI=1S/C6H10N2O/c1-2-3-5-4-6(9)8-7-5/h2-4H2,1H3,(H,8,9)
• InChIKey: GVUNLYBSNQOHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29211-70-9
• MDL Number: MFCD00051646
• Beilstein Number: 878994
• PubChem SID: 162043751
• PubChem CID: 269244

CALCULATED PROPERTIES

• Acid pKa: 11.763256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79009724
• LogD (pH = 7.4): 0.7901528
• Log P: 0.7901706
• Molar Refractivity: 34.0461 cm^3
• Polarizability: 13.006877 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-210°C

Safety Information

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

Product Information

• Purity: 98%