methyl 2-[(4E)-4-[(dimethylamino)methylidene]-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]acetate

• ChemBase ID: 28492
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: C\1(=C\N(C)C)/C(=O)N(N=C1CC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CC1=NN(C(=O)/C/1=C/N(C)C)c1ccccc1
• InChI: InChI=1S/C15H17N3O3/c1-17(2)10-12-13(9-14(19)21-3)16-18(15(12)20)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/b12-10+
• InChIKey: YJUVCIWVONBVGD-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4E)-4-[(dimethylamino)methylidene]-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]acetate
• IUPAC Traditional name: methyl 2-[(4E)-4-[(dimethylamino)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
• Synonyms: Methyl {(4E)-4-[(dimethylamino)methylene]-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl}acetate

Database IDs

• MDL Number: MFCD05022536
• PubChem SID: 160991799
• PubChem CID: 1509792

CALCULATED PROPERTIES

• Acid pKa: 17.231228
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1127042
• LogD (pH = 7.4): 1.5928221
• Log P: 1.6041657
• Molar Refractivity: 78.6881 cm^3
• Polarizability: 29.768316 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false