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

• ChemBase ID: 36995
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: n1(cc(c(n1)c1ccccc1)C=O)CC(=O)N
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1)CC(=O)N
• InChI: InChI=1S/C12H11N3O2/c13-11(17)7-15-6-10(8-16)12(14-15)9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,13,17)
• InChIKey: WTVSOMUTWDVYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06662334
• PubChem SID: 161000302
• PubChem CID: 9430032

CALCULATED PROPERTIES

• Acid pKa: 15.647488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81770253
• LogD (pH = 7.4): 0.81772435
• Log P: 0.8177246
• Molar Refractivity: 74.2164 cm^3
• Polarizability: 24.873232 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false