1-(4-chloro-3-{[5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]amino}phenyl)-3-(octadec-1-en-1-yl)pyrrolidine-2,5-dione

• ChemBase ID: 137094
• Molecular Formular: C37H46Cl4N4O3
• Molecular Mass: 736.59814
• Monoisotopic Mass: 734.23240207
• SMILES: CCCCCCCCCCCCCCCC/C=C/C1CC(=O)N(C1=O)c1ccc(c(c1)NC1=NN(C(=O)C1)c1c(cc(cc1Cl)Cl)Cl)Cl
• Canonical SMILES: CCCCCCCCCCCCCCCC/C=C/C1CC(=O)N(C1=O)c1ccc(c(c1)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl)Cl
• InChI: InChI=1S/C37H46Cl4N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-21-34(46)44(37(26)48)28-19-20-29(39)32(24-28)42-33-25-35(47)45(43-33)36-30(40)22-27(38)23-31(36)41/h17-20,22-24,26H,2-16,21,25H2,1H3,(H,42,43)
• InChIKey: LCMUHVMMDCDURS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-{[5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]amino}phenyl)-3-(octadec-1-en-1-yl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(4-chloro-3-{[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino}phenyl)-3-(octadec-1-en-1-yl)pyrrolidine-2,5-dione
• Synonyms: N-[4-Chloro-3-[4,5-dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-ylamino]phenyl]-2-(1-octadecenyl)succinimide; N-[4-氯-3-[4,5-二氢-5-氧代-1-(2,4,6-三氯苯基)-1H-吡唑-3-基氨基]苯基]-2-(1-十八碳烯基)琥珀酰亚胺

Database IDs

• CAS Number: 55697-65-9
• MDL Number: MFCD00191909
• PubChem SID: 162231359; 24864051
• PubChem CID: 6242087

CALCULATED PROPERTIES

• Acid pKa: 12.14349
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 11.701204
• LogD (pH = 7.4): 11.701197
• Log P: 11.701204
• Molar Refractivity: 198.2437 cm^3
• Polarizability: 76.1378 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 129-131 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C37H46Cl4N4O3