3-methyl-4-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 131314
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: CC1=NN(C(=O)C1C1C(=NN(C1=O)c1ccccc1)C)c1ccccc1
• Canonical SMILES: CC1=NN(C(=O)C1C1C(=NN(C1=O)c1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-13-17(19(25)23(21-13)15-9-5-3-6-10-15)18-14(2)22-24(20(18)26)16-11-7-4-8-12-16/h3-12,17-18H,1-2H3
• InChIKey: FORCWSNQDMPPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenyl-4H-pyrazol-3-one
• Synonyms: 2,2',4,4'-Tetrahydro-5,5'-dimethyl-2,2'-diphenyl-[4,4'-Bi-3H-pyrazole]-3,3'-dione; 3,3'-Dimethyl-1,1'-diphenyl-[4,4'-bi-2-pyrazoline]-5,5'-dione; 4,4'-Bis(1-phenyl-3-methyl-5-pyrazolone); NSC 37393; NSC 401001; Bispyrazolone; Bispyrazolone; 3,3'-Dimethyl-1,1'-diphenyl-(4,4'-bi-2-pyrazoline)-5,5'-dione; 3,3′-Dimethyl-1,1′-diphenyl-(4,4′-bi-2-pyrazoline)-5,5′-dione; 3,3′-二甲基-1,1′-二苯基-(4,4′-二-2-吡唑啉)-5,5′-二酮; 双吡唑啉酮

Database IDs

• CAS Number: 7477-67-0
• EC Number: 231-282-5
• MDL Number: MFCD00020765
• Beilstein Number: 572787
• PubChem SID: 162225592; 24849144
• PubChem CID: 95807

CALCULATED PROPERTIES

• Acid pKa: 8.9140835
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7863445
• LogD (pH = 7.4): 2.7735205
• Log P: 2.7865105
• Molar Refractivity: 97.1298 cm^3
• Polarizability: 37.029594 Å^3
• Polar Surface Area: 65.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: formic acid: soluble50 mg/mL, clear, yellow
• Apperance: tan crystalline
• Melting Point: ca 300°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 24-37; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P363-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0%; ≥98.0%; ≥98.0% (TLC); 98+%
• Grade: for TLC derivatization; JIS special grade
• Suitability: suitable for determination of cyanide
• Quality: for the det.of cyanide
• Empirical Formula (Hill Notation): C20H18N4O2

DETAILS

Sigma Aldrich - 15156

Other Notes
Determination of ammonia1; Assay of cyanogenic compounds2,3

Toronto Research Chemicals - B524200

Bispyrazolone is an impurity of Edaravone (E335000).

REFERENCES

• Reagent for the detection and determination of cyanide.