GRADE & PURITY AR

Synonyms

MLS000554200 | tert-butyl 5-oxo-octahydrocyclopenta[c]pyrrole-2-carboxylate | 1-(tert-butoxycarbonyl)-3-iodoazetidine | 3H-Pyrazol-3-one, 4,4'-methylenebis(1,2-dihydro-1,5-dimethyl-2-phenyl- | 4,4'-Methylenebis(1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol

Storage

Room temperature

Shipped In

Normal

Descripción general

A substituted pyrazole compound for proteomics research.

Specifications

Sinónimos

MLS000554200 | tert-butyl 5-oxo-octahydrocyclopenta[c]pyrrole-2-carboxylate | 1-(tert-butoxycarbonyl)-3-iodoazetidine | 3H-Pyrazol-3-one, 4, 4'-methylenebis(1, 2-dihydro-1, 5-dimethyl-2-phenyl- | 4, 4'-Methylenebis(1, 2-dihydro-1, 5-dimethyl-2-phenyl-3H-pyrazol

Especificaciones y pureza

AR

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

AR

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CC3=C(N(N(C3=O)C4=CC=CC=C4)C)C
• IUPAC Name: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• InChIKey: QATHNKNPUVVKHK-UHFFFAOYSA-N
• INCHI: 1S/C23H24N4O2/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19/h5-14H,15H2,1-4H3
• Isómeros SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CC3=C(N(N(C3=O)C4=CC=CC=C4)C)C
• WGK Alemania: 3
• Peso molecular: 406.48
• Beilstein: 26489
• Reaxy-Rn: 59702
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=59702&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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

Objetivos asociados (humanos)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Saccharomyces cerevisiae (19171 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida albicans (78123 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 179°C
• Peso molecular: 388.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 388.19 Da
• Monoisotopic Mass: 388.19 Da
• Topological Polar Surface Area: 47.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 682.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Kangquan Qiao, Ying Zeng.  (2023)  Synergistic inhibition effect of Diantipyrylmethane and Potassium thiocyanate on mild steel corrosion in 1 M HCl solution.  International Journal of Electrochemical Science,      [PMID:] [10.20964/2019.08.57]