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

CAS: 137-45-1 Cat. No.: H173741 Formula: C₃H₄N₂O Peso molecolare: 84.078 Numero EC: 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

Sinonimi

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

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature,Argon charged

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 488189613
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189613
• Sorrisi canonici: 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)
• Isomeri SMILES: C1=CNNC1=O
• Peso molecolare: 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
    • Classe Azolines
      • Subclass Pyrazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Sensibilità: Air Sensitive
• Punto di fusione (°C): 163 °C
• Peso molecolare: 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