2,3,3-trichloro-N-(1-methyl-1H-pyrazol-5-yl)prop-2-enamide

• ChemBase ID: 81740
• Molecular Formular: C7H6Cl3N3O
• Molecular Mass: 254.50104
• Monoisotopic Mass: 252.95764487
• SMILES: N(c1ccnn1C)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(C(=C(Cl)Cl)Cl)Nc1ccnn1C
• InChI: InChI=1S/C7H6Cl3N3O/c1-13-4(2-3-11-13)12-7(14)5(8)6(9)10/h2-3H,1H3,(H,12,14)
• InChIKey: CEGLIXYJDXLSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-(1-methyl-1H-pyrazol-5-yl)prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-(2-methylpyrazol-3-yl)prop-2-enamide
• Synonyms: 2,3,3-trichloro-N-(1-methyl-1H-pyrazol-5-yl)acrylamide

Database IDs

• MDL Number: MFCD01763675
• PubChem SID: 162068859
• PubChem CID: 2777702

CALCULATED PROPERTIES

• Acid pKa: 12.846365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6276029
• LogD (pH = 7.4): 1.6276785
• Log P: 1.627681
• Molar Refractivity: 78.9163 cm^3
• Polarizability: 21.188496 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true