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

• ChemBase ID: 73475
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: n1c(cc(n1c1ccccc1)NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1)C
• InChI: InChI=1S/C12H12ClN3O/c1-9-7-11(14-12(17)8-13)16(15-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,17)
• InChIKey: WITNPEBNOYWOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
• Synonyms: 5-(2-Chloroacetamido)-3-methyl-1-phenyl-1H-pyrazole; 2-Chloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

Database IDs

• CAS Number: 300727-15-5
• MDL Number: MFCD00745117
• PubChem SID: 162038394
• PubChem CID: 599269

CALCULATED PROPERTIES

• Acid pKa: 12.857883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0545118
• LogD (pH = 7.4): 2.0547748
• Log P: 2.0547798
• Molar Refractivity: 67.8807 cm^3
• Polarizability: 25.872 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%