CL-281092 - ≥95% , CAS No.51944-15-1

CAS: 51944-15-1 Cat. No.: C416692 Summenformel: C₁₈H₁₈N₄O₂ Molekulargewicht: 322.36

GRADE & PURITY ≥95%

Synonyms

CCG-109855 | 3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1-phenylurea | EU-0009283 | AKOS000524932 | DTXSID401031486 | SMR000567518 | HMS2850G19 | Oprea1_001438 | 1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-phenylurea | S

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

CCK receptor ligands and CCK antagonists; cytokinin-inhibition activity.

Specifications

Synonyme

CCG-109855 | 3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1-phenylurea | EU-0009283 | AKOS000524932 | DTXSID401031486 | SMR000567518 | HMS2850G19 | Oprea1_001438 | 1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-phenylurea | S

Spezifikationen & Reinheit

≥95%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Produkteigenschaften

• ALogP: 1.615
• hba_count: 2
• HBD-Zahl: 2
• Rotationsfähige Bindung: 3

Namen und Kennungen

• Kanonisches Lächeln: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)NC3=CC=CC=C3
• IUPAC Name: 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-phenylurea
• InChIKey: MHDYKXPQKDDFFZ-UHFFFAOYSA-N
• INCHI: 1S/C18H18N4O2/c1-13-16(20-18(24)19-14-9-5-3-6-10-14)17(23)22(21(13)2)15-11-7-4-8-12-15/h3-12H,1-2H3,(H2,19,20,24)
• Isomere SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)NC3=CC=CC=C3
• Molekulargewicht: 322.36
• Reaxy-Rn: 323616
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=323616&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: N-phenylureas Pyrazolones Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - N-phenylurea - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Carbonic acid derivative - Urea - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

HEK293 (82097 Activities)

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

FPR2 Tchem Lipoxin A4 receptor (3472 Activities)

Discover Target: FPR2

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Zugehörige Ziele (nicht menschlich)

Plasmodium falciparum (966862 Activities)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 322.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 322.143 Da
• Monoisotopic Mass: 322.143 Da
• Topological Polar Surface Area: 64.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 519.000
• 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