5-(5-Morpholino-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile , CAS No.866018-59-9

CAS: 866018-59-9 Cat. No.: M1284260 Molecular Weight: 350.34 PubChem CID: 5180886

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC(=C(C=C2)[N+](=O)[O-])C3=NC4=C(C=NN4C=C3)C#N
• IUPAC Name: 5-(5-morpholin-4-yl-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• InChIKey: QILCPVWZWZOWMM-UHFFFAOYSA-N
• INCHI: 1S/C17H14N6O3/c18-10-12-11-19-22-4-3-15(20-17(12)22)14-9-13(1-2-16(14)23(24)25)21-5-7-26-8-6-21/h1-4,9,11H,5-8H2
• Isomeric SMILES: C1COCCN1C2=CC(=C(C=C2)[N+](=O)[O-])C3=NC4=C(C=NN4C=C3)C#N
• PubChem CID: 5180886
• Molecular Weight: 350.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Phenylmorpholines Pyrazolo[1,5-a]pyrimidines Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkyl ethers Oxacyclic compounds Organic oxoazanium compounds Nitriles Organic salts Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylmorpholine - 4-phenylpyrimidine - Pyrazolo[1,5-a]pyrimidine - Nitrobenzene - Pyrazolopyrimidine - Nitroaromatic compound - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - C-nitro compound - Organic nitro compound - Tertiary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Dialkyl ether - Ether - Carbonitrile - Nitrile - Organic oxoazanium - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Organic oxide - Cyanide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic salt - Amine - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 350.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 350.113 Da
• Monoisotopic Mass: 350.113 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 569.000
• 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