3-[(2-chloro-5-nitrophenyl)amino]-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 288413
• Molecular Formular: C15H8Cl4N4O3
• Molecular Mass: 434.06102
• Monoisotopic Mass: 431.93505086
• SMILES: O=C1CC(=NN1c1c(Cl)cc(Cl)cc1Cl)Nc1cc([N+](=O)[O-])ccc1Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)N1N=C(CC1=O)Nc1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H8Cl4N4O3/c16-7-3-10(18)15(11(19)4-7)22-14(24)6-13(21-22)20-12-5-8(23(25)26)1-2-9(12)17/h1-5H,6H2,(H,20,21)
• InChIKey: KONNKNHQEUEYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-5-nitrophenyl)amino]-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-[(2-chloro-5-nitrophenyl)amino]-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one
• Synonyms: 3-((2-Chloro-5-nitrophenyl)amino)-1-(2,4,6-trichlorophenyl)-1H-pyrazol-5(4H)-one

Database IDs

• CAS Number: 30707-68-7
• MDL Number: MFCD00186046
• PubChem SID: 180673944
• PubChem CID: 121745

CALCULATED PROPERTIES

• Acid pKa: 13.56114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.98754
• LogD (pH = 7.4): 4.98754
• Log P: 4.98754
• Molar Refractivity: 99.7584 cm^3
• Polarizability: 37.486004 Å^3
• Polar Surface Area: 87.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%