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

• ChemBase ID: 40869
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1(c(=O)c(c([nH]1)C)CCO)c1ccccc1
• Canonical SMILES: OCCc1c(C)[nH]n(c1=O)c1ccccc1
• InChI: InChI=1S/C12H14N2O2/c1-9-11(7-8-15)12(16)14(13-9)10-5-3-2-4-6-10/h2-6,13,15H,7-8H2,1H3
• InChIKey: JQICUSPEMWKTSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)-5-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-(2-hydroxyethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
• Synonyms: 4-(2-Hydroxyethyl)-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

Database IDs

• CAS Number: 861210-10-8
• MDL Number: MFCD03617960
• PubChem SID: 162045632
• PubChem CID: 2763690

CALCULATED PROPERTIES

• Acid pKa: 8.016489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67907697
• LogD (pH = 7.4): 0.592474
• Log P: 0.6803183
• Molar Refractivity: 73.0218 cm^3
• Polarizability: 23.357466 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 98 °C; 95-98°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%