4-(2-Ethoxybenzamido)-1-methyl-3-n-propylpyrazole-5-carboxamide - ≥99% , CAS No.139756-03-9

CAS: 139756-03-9 Cat. No.: M699223 Molecular Weight: 330.38 PubChem CID: 850135

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCCC1=NN(C(=C1NC(=O)C2=CC=CC=C2OCC)C(=O)N)C
• IUPAC Name: 4-[(2-ethoxybenzoyl)amino]-2-methyl-5-propylpyrazole-3-carboxamide
• InChIKey: UAFIHVRUICMADE-UHFFFAOYSA-N
• INCHI: 1S/C17H22N4O3/c1-4-8-12-14(15(16(18)22)21(3)20-12)19-17(23)11-9-6-7-10-13(11)24-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H2,18,22)(H,19,23)
• Isomeric SMILES: CCCC1=NN(C(=C1NC(=O)C2=CC=CC=C2OCC)C(=O)N)C
• PubChem CID: 850135
• Molecular Weight: 330.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Pyrazole-5-carboxamides Phenoxy compounds Phenol ethers Benzoyl derivatives 2-heteroaryl carboxamides Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - 2-heteroaryl carboxamide - Phenoxy compound - Benzoyl - Pyrazole-5-carboxamide - Phenol ether - Alkyl aryl ether - Azole - Heteroaromatic compound - Pyrazole - Vinylogous amide - Carboxamide group - Primary carboxylic acid amide - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 330.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 330.169 Da
• Monoisotopic Mass: 330.169 Da
• Topological Polar Surface Area: 99.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 446.000
• 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