4-(2-hydroxyethyl)-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 297467
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: CC1=NN(C(=O)C1CCO)c1ccccc1
• Canonical SMILES: OCCC1C(=NN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C12H14N2O2/c1-9-11(7-8-15)12(16)14(13-9)10-5-3-2-4-6-10/h2-6,11,15H,7-8H2,1H3
• InChIKey: AVOONTISHAAFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 4-(2-hydroxyethyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
• Synonyms: 4-(2-Hydroxyethyl)-3-methyl-1-phenyl-2-pyrazolin-5-one; 4-2-羟乙基-3-甲基-1-苯基-2-吡唑啉-5-酮

Database IDs

• CAS Number: 10223-33-3
• MDL Number: MFCD00067790
• PubChem SID: 180682998
• PubChem CID: 10192677

CALCULATED PROPERTIES

• Acid pKa: 12.8502865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0775769
• LogD (pH = 7.4): 1.0775754
• Log P: 1.077577
• Molar Refractivity: 60.5967 cm^3
• Polarizability: 23.187584 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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