2,3,3-trichloro-N'-[1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]prop-2-enehydrazide

• ChemBase ID: 95720
• Molecular Formular: C14H8Cl3F3N4O2
• Molecular Mass: 427.5931296
• Monoisotopic Mass: 425.96649322
• SMILES: n1(c2ccccc2)c(c(cn1)C(=O)NNC(=O)C(=C(Cl)Cl)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1cnn(c1C(F)(F)F)c1ccccc1)NNC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C14H8Cl3F3N4O2/c15-9(11(16)17)13(26)23-22-12(25)8-6-21-24(10(8)14(18,19)20)7-4-2-1-3-5-7/h1-6H,(H,22,25)(H,23,26)
• InChIKey: INHXHTLWOWASSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N'-[1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]prop-2-enehydrazide
• IUPAC Traditional name: 2,3,3-trichloro-N'-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]prop-2-enehydrazide
• Synonyms: N'4-(2,3,3-trichloroacryloyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide

Database IDs

• MDL Number: MFCD00098094
• PubChem SID: 162082369
• PubChem CID: 2780288

CALCULATED PROPERTIES

• Acid pKa: 3.536665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1095932
• LogD (pH = 7.4): 2.0751936
• Log P: 3.0176785
• Molar Refractivity: 102.0538 cm^3
• Polarizability: 33.833416 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true