3-(Methoxycarbonyl)-5-((4-nitrobenzyloxy)carbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbo - ≥96% , CAS No.1255574-57-2

CAS: 1255574-57-2 Cat. No.: M180595 Molecular Weight: 404.3 PubChem CID: 53217048

GRADE & PURITY ≥96%

Synonyms

3-methoxycarbonyl-5-[(4-nitrophenyl)methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid | 3-(Methoxycarbonyl)-5-{[(4-nitrophenyl)methoxy]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid | MFCD17214273 | DTXSID706

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-methoxycarbonyl-5-[(4-nitrophenyl)methoxycarbonyl]-6, 7-dihydro-4H-pyrazolo[1, 5-a]pyrazine-2-carboxylic acid | 3-(Methoxycarbonyl)-5-{[(4-nitrophenyl)methoxy]carbonyl}-4, 5, 6, 7-tetrahydropyrazolo[1, 5-a]pyrazine-2-carboxylic acid | MFCD17214273 | DTXSID706

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C2CN(CCN2N=C1C(=O)O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 3-methoxycarbonyl-5-[(4-nitrophenyl)methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• InChIKey: DGRBRZWMVATJNJ-UHFFFAOYSA-N
• INCHI: 1S/C17H16N4O8/c1-28-16(24)13-12-8-19(6-7-20(12)18-14(13)15(22)23)17(25)29-9-10-2-4-11(5-3-10)21(26)27/h2-5H,6-9H2,1H3,(H,22,23)
• Isomeric SMILES: COC(=O)C1=C2CN(CCN2N=C1C(=O)O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-]
• PubChem CID: 53217048
• Molecular Weight: 404.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Nitrobenzenes Pyrazole carboxylic acids and derivatives Nitroaromatic compounds Vinylogous amides Carbamate esters Heteroaromatic compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzyloxycarbonyl - Nitrobenzene - Nitroaromatic compound - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-4-carboxylic acid or derivatives - Azole - Pyrazole - Carbamic acid ester - Methyl ester - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic salt - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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: 404.300 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 404.097 Da
• Monoisotopic Mass: 404.097 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 660.000
• 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