Bispyrazolone - ≥98% , CAS No.7477-67-0

CAS: 7477-67-0 Cat. No.: B106758 Molecular Weight: 346.38 Beilstein Registry Number: 572787 EC Number: 231-282-5

GRADE & PURITY ≥98%

Synonyms

5'-hydroxy-3',5-dimethyl-1',2-diphenyl-3,4-dihydro-1'H,2H-[4,4'-bipyrazol]-3-one | 3,3'-dimethyl-1,1'-diphenyl-1H,1'H-4,4'-bipyrazole-5,5'(4H,4'H)-dione | Bispyrazolone, JIS special grade, >=97.0% | NSC401001 | NSC-401001 | 3,3'-Dimethyl-1,1'-diphenyl[4,4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5'-hydroxy-3', 5-dimethyl-1', 2-diphenyl-3, 4-dihydro-1'H, 2H-[4, 4'-bipyrazol]-3-one | 3, 3'-dimethyl-1, 1'-diphenyl-1H, 1'H-4, 4'-bipyrazole-5, 5'(4H, 4'H)-dione | Bispyrazolone, JIS special grade, >=97.0% | NSC401001 | NSC-401001 | 3, 3'-Dimethyl-1, 1'-diphenyl[4, 4

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186944
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186944
• Canonical Smiles: CC1=NN(C(=O)C1C2C(=NN(C2=O)C3=CC=CC=C3)C)C4=CC=CC=C4
• IUPAC Name: 5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenyl-4H-pyrazol-3-one
• InChIKey: FORCWSNQDMPPOC-UHFFFAOYSA-N
• 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
• Isomeric SMILES: CC1=NN(C(=O)C1C2C(=NN(C2=O)C3=CC=CC=C3)C)C4=CC=CC=C4
• WGK Germany: 3
• Molecular Weight: 346.38
• Beilstein: 572787
• Reaxy-Rn: 572787
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=572787&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolines
      • Subclass Pyrazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolines
• Subclass: Pyrazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolones
• Alternative Parents: Benzene and substituted derivatives Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenoid - Pyrazolinone - Monocyclic benzene moiety - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolones. These are compounds containing a pyrazole ring which bears a ketone.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in hot DMF is almost transparent. Soluble in formic acid.
• Melt Point(°C): 355°C
• Molecular Weight: 346.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 346.143 Da
• Monoisotopic Mass: 346.143 Da
• Topological Polar Surface Area: 65.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 588.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1