methyl 5-(trimethylsilyl)-1H-pyrazole-3-carboxylate - ≥97% , CAS No.936368-98-8

CAS: 936368-98-8 Cat. No.: M1017564 PubChem CID: 51342175

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=NNC(=C1)[Si](C)(C)C
• IUPAC Name: methyl 5-trimethylsilyl-1H-pyrazole-3-carboxylate
• InChIKey: JYQSBWRFQHDWHL-UHFFFAOYSA-N
• INCHI: 1S/C8H14N2O2Si/c1-12-8(11)6-5-7(10-9-6)13(2,3)4/h5H,1-4H3,(H,9,10)
• Isomeric SMILES: COC(=O)C1=NNC(=C1)[Si](C)(C)C
• PubChem CID: 51342175

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Alkylarylsilanes Methyl esters Heteroaromatic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Alkylsilanes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Alkylarylsilane - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic metalloid salt - Hydrocarbon derivative - Alkylsilane - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organosilicon compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid 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: 198.290 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 198.082 Da
• Monoisotopic Mass: 198.082 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 203.000
• 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

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