methyl 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate - ≥98% , CAS No.890006-14-1

CAS: 890006-14-1 Cat. No.: M983316 Molecular Weight: 300.310

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NN1C2=CC=CC=C2)C)C(=O)CC(=O)C(=O)OC
• IUPAC Name: methyl 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate
• InChIKey: VBQJJAMJORGUKF-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2O4/c1-10-15(13(19)9-14(20)16(21)22-3)11(2)18(17-10)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
• Molecular Weight: 300.310

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Gamma-keto acids and derivatives Aryl alkyl ketones Fatty acid esters Beta-diketones Benzene and substituted derivatives Alpha-keto acids and derivatives Vinylogous amides Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Gamma-keto acid - Aryl ketone - Aryl alkyl ketone - Fatty acid ester - 1,3-diketone - Monocyclic benzene moiety - Fatty acyl - Alpha-keto acid - Keto acid - Benzenoid - 1,3-dicarbonyl compound - Heteroaromatic compound - Vinylogous amide - Methyl ester - Carboxylic acid ester - Ketone - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 300.310 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 300.111 Da
• Monoisotopic Mass: 300.111 Da
• Topological Polar Surface Area: 78.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 445.000
• 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