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

• ChemBase ID: 36855
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: c1(c(=O)n(c2ccccc2)n(c1C)C)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C14H14N4O2/c1-10-13(16-12(19)8-9-15)14(20)18(17(10)2)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,19)
• InChIKey: VQWWWBVRTVXZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70373-49-8
• MDL Number: MFCD01344359
• PubChem SID: 161000162
• PubChem CID: 693172

CALCULATED PROPERTIES

• Acid pKa: 8.127885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.102969535
• LogD (pH = 7.4): 0.029575257
• Log P: 0.1039905
• Molar Refractivity: 74.8089 cm^3
• Polarizability: 27.498442 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 227°C
• Hydrophobicity(logP): -1.849

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%