ethyl 3-[(4-methylpiperazin-1-yl)sulfonyl]-1H-pyrazole-4-carboxylate , CAS No.1106908-85-3

CAS: 1106908-85-3 Cat. No.: E983394 Molecular Weight: 302.35 PubChem CID: 27651841

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(NN=C1)S(=O)(=O)N2CCN(CC2)C
• IUPAC Name: ethyl 5-(4-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
• InChIKey: JTCPRVVERNRGMV-UHFFFAOYSA-N
• INCHI: 1S/C11H18N4O4S/c1-3-19-11(16)9-8-12-13-10(9)20(17,18)15-6-4-14(2)5-7-15/h8H,3-7H2,1-2H3,(H,12,13)
• Isomeric SMILES: CCOC(=O)C1=C(NN=C1)S(=O)(=O)N2CCN(CC2)C
• PubChem CID: 27651841
• Molecular Weight: 302.35

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: N-methylpiperazines Organosulfonamides Vinylogous amides Sulfonyls Heteroaromatic compounds Trialkylamines Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-4-carboxylic acid or derivatives - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen 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: 302.350 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 302.105 Da
• Monoisotopic Mass: 302.105 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 442.000
• 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