1-(3-Methylbenzoyl)-1H-indazole-3-carbonitrile , CAS No.1448314-31-5

CAS: 1448314-31-5 Cat. No.: M987506 PubChem CID: 71818549

Storage

Store at -20°C

Shipped In

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)C(=O)N2C3=CC=CC=C3C(=N2)C#N
• IUPAC Name: 1-(3-methylbenzoyl)indazole-3-carbonitrile
• InChIKey: KRFSMLDUZFVINX-UHFFFAOYSA-N
• INCHI: 1S/C16H11N3O/c1-11-5-4-6-12(9-11)16(20)19-15-8-3-2-7-13(15)14(10-17)18-19/h2-9H,1H3
• Isomeric SMILES: CC1=CC(=CC=C1)C(=O)N2C3=CC=CC=C3C(=N2)C#N
• PubChem CID: 71818549
• MeSH Entry Terms: Elastase Inhibitor, Neutrophil;Elastase Inhibitors, Neutrophil;Inhibitor, Neutrophil Elastase;Inhibitors, Neutrophil Elastase;Neutrophil Elastase Inhibitor;Neutrophil Elastase Inhibitors;Peptidase Inhibitory Peptides, Secretory;Peptidase Inhibitory Protei

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives
        • Level5 Benzoylpyrazoles
          • Level6 N-benzoylpyrazoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Benzoylpyrazoles
• Direct Parent: N-benzoylpyrazoles
• Alternative Parents: m-Toluamides Indazoles Benzoic acids and derivatives Pyrazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpyrazole - Benzoic acid or derivatives - Benzopyrazole - Indazole - M-toluamide - Toluamide - Toluene - Azole - Pyrazole - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Cyanide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzoylpyrazoles. These are aromatic heterocyclic compounds containing a pyrazole ring that is N-substituted at the 1-position by a benzoyl 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: 261.279 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 261.09 Da
• Monoisotopic Mass: 261.09 Da
• Topological Polar Surface Area: 58.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 427.000
• 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