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

• ChemBase ID: 92303
• Molecular Formular: C15H10Cl4N4O
• Molecular Mass: 404.0781
• Monoisotopic Mass: 401.96087168
• SMILES: N1(c2c(cc(cc2Cl)Cl)Cl)N=C(Nc2c(ccc(c2)N)Cl)CC1=O
• Canonical SMILES: Nc1ccc(c(c1)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl)Cl
• InChI: InChI=1S/C15H10Cl4N4O/c16-7-3-10(18)15(11(19)4-7)23-14(24)6-13(22-23)21-12-5-8(20)1-2-9(12)17/h1-5H,6,20H2,(H,21,22)
• InChIKey: LDWDFXXBUGPHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-amino-2-chlorophenyl)amino]-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-[(5-amino-2-chlorophenyl)amino]-2-(2,4,6-trichlorophenyl)-4H-pyrazol-3-one
• Synonyms: 3-((5-Amino-2-chlorophenyl)amino)-1-(2,4,6-trichlorophenyl)-1H-pyrazol-5(4H)-one; 5-(5-Amino-2-chloroanilino)-2-(2,4,6-trichlorophenyl)-2.4-dihydro-3H-pyrazol-3-one

Database IDs

• CAS Number: 53411-33-9
• MDL Number: MFCD00128804
• PubChem SID: 162079001
• PubChem CID: 104488

CALCULATED PROPERTIES

• Acid pKa: 12.143734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.214238
• LogD (pH = 7.4): 4.2185664
• Log P: 4.21863
• Molar Refractivity: 98.1383 cm^3
• Polarizability: 36.600986 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%