3-nitro-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzamide

• ChemBase ID: 289335
• Molecular Formular: C16H9Cl3N4O4
• Molecular Mass: 427.62606
• Monoisotopic Mass: 425.96893783
• SMILES: O=C(NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1)c1cccc([N+](=O)[O-])c1
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)N1N=C(CC1=O)NC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C16H9Cl3N4O4/c17-9-5-11(18)15(12(19)6-9)22-14(24)7-13(21-22)20-16(25)8-2-1-3-10(4-8)23(26)27/h1-6H,7H2,(H,20,21,25)
• InChIKey: NVMCTYFWKJPYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzamide
• IUPAC Traditional name: 3-nitro-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
• Synonyms: 3-Nitro-N-(5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)benzamide

Database IDs

• CAS Number: 63134-25-8
• MDL Number: MFCD00184157
• PubChem SID: 180674866
• PubChem CID: 113055

CALCULATED PROPERTIES

• Acid pKa: 10.044372
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9850223
• LogD (pH = 7.4): 3.984147
• Log P: 3.9850335
• Molar Refractivity: 98.7349 cm^3
• Polarizability: 37.288826 Å^3
• Polar Surface Area: 104.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%