N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide

• ChemBase ID: 239332
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)COc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O5/c1-14-20(21(27)24(23(14)2)16-7-5-4-6-8-16)22-19(26)13-29-17-10-9-15(12-25)11-18(17)28-3/h4-12H,13H2,1-3H3,(H,22,26)
• InChIKey: PCUIXYGWXWNGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• Synonyms: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide

Database IDs

• MDL Number: MFCD06196462
• PubChem SID: 164295242
• PubChem CID: 2238604

CALCULATED PROPERTIES

• Acid pKa: 12.193789
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2255477
• LogD (pH = 7.4): 1.2255416
• Log P: 1.2255478
• Molar Refractivity: 108.4948 cm^3
• Polarizability: 40.505592 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.216

Product Information

• Purity: 95%