2-chloro-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 88838
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: n1c(c2ccccc2)cc(n1C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C12H12ClN3O/c1-16-11(14-12(17)8-13)7-10(15-16)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,17)
• InChIKey: WVJIBRQRQMRZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-methyl-5-phenylpyrazol-3-yl)acetamide
• Synonyms: N1-(1-Methyl-3-phenyl-1H-pyrazol-5-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00097463
• PubChem SID: 162075736
• PubChem CID: 2736925

CALCULATED PROPERTIES

• Acid pKa: 13.108501
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.298448
• LogD (pH = 7.4): 2.2985249
• Log P: 2.2985268
• Molar Refractivity: 78.5951 cm^3
• Polarizability: 26.541641 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C

Safety Information

• Storage Warning: Irritant