4-(6-Amino-5-cyano-3-methyl-1,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-methoxyphenyl acetate , CAS No.327071-51-2

CAS: 327071-51-2 Cat. No.: A949265 Molecular Weight: 340.330

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=C(C=C3)OC(=O)C)OC
• IUPAC Name: [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-methoxyphenyl] acetate
• InChIKey: HEOJFRLBIHWAIQ-UHFFFAOYSA-N
• INCHI: 1S/C17H16N4O4/c1-8-14-15(11(7-18)16(19)25-17(14)21-20-8)10-4-5-12(24-9(2)22)13(6-10)23-3/h4-6,15H,19H2,1-3H3,(H,20,21)
• Molecular Weight: 340.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Pyrazoles Heteroaromatic compounds Carboxylic acid esters Ketene acetals Nitriles Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Monoalkylamines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Pyrazole - Carboxylic acid ester - Ketene acetal or derivatives - Carboxylic acid derivative - Ether - Oxacycle - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Primary aliphatic amine - Organopnictogen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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: 340.330 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 340.117 Da
• Monoisotopic Mass: 340.117 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 613.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1