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

• ChemBase ID: 288474
• Molecular Formular: C16H11Cl3N4O2
• Molecular Mass: 397.64314
• Monoisotopic Mass: 395.99475865
• SMILES: O=C(NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1)c1cccc(N)c1
• Canonical SMILES: Nc1cccc(c1)C(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C16H11Cl3N4O2/c17-9-5-11(18)15(12(19)6-9)23-14(24)7-13(22-23)21-16(25)8-2-1-3-10(20)4-8/h1-6H,7,20H2,(H,21,22,25)
• InChIKey: FFSCMMOUQKDVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzamide
• IUPAC Traditional name: 3-amino-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
• Synonyms: 3-Amino-N-(5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)benzamide; 3-amino-n-(4,5-dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1h-pyrazol-3-yl)-benzamide

Database IDs

• CAS Number: 40567-18-8
• MDL Number: MFCD00128803
• PubChem SID: 180674005
• PubChem CID: 170394

CALCULATED PROPERTIES

• Acid pKa: 12.949416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2148936
• LogD (pH = 7.4): 3.2161067
• Log P: 3.2161233
• Molar Refractivity: 97.1148 cm^3
• Polarizability: 36.425262 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%