3H-pyrazol-3-one - ≥97% , CAS No.137-45-1

CAS: 137-45-1 Cat. No.: H173741 Summenformel: C₃H₄N₂O Molekulargewicht: 84.078 EG-Nummer: 878-599-0

GRADE & PURITY ≥97%

Synonyms

2H-Pyrazol-3-ol | 1H-Pyrazol-5-ol | F30274 | 1H-pyrazol-3(2H)-one | 3-Pyrazolin-5-one | D5840 | DTXSID90929655 | 1H-Pyrazol-3-ol | 3H-Pyrazol-3-one,2-dihydro- | AKOS015854124 | SS-4955 | Pyrazolinone | U35JHQ8347 | J-504719 | AKOS006271398 | 1,2-Dihydro-3

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyme

2H-Pyrazol-3-ol | 1H-Pyrazol-5-ol | F30274 | 1H-pyrazol-3(2H)-one | 3-Pyrazolin-5-one | D5840 | DTXSID90929655 | 1H-Pyrazol-3-ol | 3H-Pyrazol-3-one,2-dihydro- | AKOS015854124 | SS-4955 | Pyrazolinone | U35JHQ8347 | J-504719 | AKOS006271398 | 1,2-Dihydro-3

Spezifikationen & Reinheit

≥97%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 488189613
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189613
• Kanonisches Lächeln: C1=CNNC1=O
• IUPAC Name: 1,2-dihydropyrazol-3-one
• InChIKey: XBYRMPXUBGMOJC-UHFFFAOYSA-N
• INCHI: 1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6)
• Isomere SMILES: C1=CNNC1=O
• Molekulargewicht: 84.078
• Reaxy-Rn: 106267
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=106267&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azolines
      • Subclass Pyrazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azolines
• Subclass: Pyrazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolones
• Alternative Parents: Vinylogous amides Pyrazoles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazolinone - Heteroaromatic compound - Vinylogous amide - Pyrazole - Azole - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyrazolones. These are compounds containing a pyrazole ring which bears a ketone.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Air Sensitive
• Schmelzpunkt (°C): 163 °C
• Molekulargewicht: 84.080 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 84.0324 Da
• Monoisotopic Mass: 84.0324 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 97.000
• 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