N-[4-(4-methoxyphenyl)-6-methyl-5-oxo-2-phenyl-2,5-dihydropyridazin-3-yl]furan-2-carboxamide , CAS No.885170-74-1

CAS: 885170-74-1 Cat. No.: N934406 Molecular Weight: 401.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NN(C(=C(C1=O)C2=CC=C(C=C2)OC)NC(=O)C3=CC=CO3)C4=CC=CC=C4
• IUPAC Name: N-[4-(4-methoxyphenyl)-6-methyl-5-oxo-2-phenylpyridazin-3-yl]furan-2-carboxamide
• InChIKey: ZKSIQEVOAMIBSW-UHFFFAOYSA-N
• INCHI: 1S/C23H19N3O4/c1-15-21(27)20(16-10-12-18(29-2)13-11-16)22(24-23(28)19-9-6-14-30-19)26(25-15)17-7-4-3-5-8-17/h3-14H,1-2H3,(H,24,28)
• Molecular Weight: 401.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: 2-heteroaryl carboxamides Phenoxy compounds Anisoles Furoic acid and derivatives Methoxybenzenes Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Cyclic ketones Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - 2-heteroaryl carboxamide - Furoic acid or derivatives - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Furan - Vinylogous amide - Heteroaromatic compound - Cyclic ketone - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Azacycle - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by 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: 401.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 401.138 Da
• Monoisotopic Mass: 401.138 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 718.000
• 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