2-(4-formyl-3-phenyl-1H-pyrazol-1-yl)-N-phenylacetamide

• ChemBase ID: 36992
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: n1(cc(c(n1)c1ccccc1)C=O)CC(=O)Nc1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C18H15N3O2/c22-13-15-11-21(20-18(15)14-7-3-1-4-8-14)12-17(23)19-16-9-5-2-6-10-16/h1-11,13H,12H2,(H,19,23)
• InChIKey: SUFPSLKDFHCUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-3-phenyl-1H-pyrazol-1-yl)-N-phenylacetamide
• IUPAC Traditional name: 2-(4-formyl-3-phenylpyrazol-1-yl)-N-phenylacetamide
• Synonyms: 2-(4-Formyl-3-phenyl-1H-pyrazol-1-yl)-N-phenylacetamide

Database IDs

• MDL Number: MFCD06662332
• PubChem SID: 161000299
• PubChem CID: 24206536

CALCULATED PROPERTIES

• Acid pKa: 13.274136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.058947
• LogD (pH = 7.4): 3.0589683
• Log P: 3.058969
• Molar Refractivity: 100.6715 cm^3
• Polarizability: 34.47144 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false