3-amino-1-methyl-1H-pyrazole-4-sulfonamide - ≥95% , CAS No.1178024-01-5

CAS: 1178024-01-5 Cat. No.: A983401 Molecular Weight: 176.200

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C=C(C(=N1)N)S(=O)(=O)N
• IUPAC Name: 3-amino-1-methylpyrazole-4-sulfonamide
• InChIKey: HZDBEPIAKNLMAR-UHFFFAOYSA-N
• INCHI: 1S/C4H8N4O2S/c1-8-2-3(4(5)7-8)11(6,9)10/h2H,1H3,(H2,5,7)(H2,6,9,10)
• Molecular Weight: 176.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidolactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidolactams
• Alternative Parents: Organosulfonamides Pyrazoles Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Organosulfonic acid amide - Imidolactam - Azole - Pyrazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom.
• 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: 176.200 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 176.037 Da
• Monoisotopic Mass: 176.037 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 233.000
• 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