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5-Hydroxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde - ≥95%, high purity , CAS No.179732-64-0

COA

Grade & Purity:

≥95%

Cas Number: 179732-64-0
Molecular Weight: 194.11
PubChem CID: 19436787

In stock

Item Number

H729569

Grouped product items
SKU	Size	Availability	Price	Qty
H729569-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$42.90
H729569-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$160.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Aldehydes
        Level6 Aryl-aldehydes

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Aldehydes
Direct Parent	Aryl-aldehydes
Alternative Parents	Pyrazolones Vinylogous amides Pyrazoles Heteroaromatic compounds Lactams Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl-aldehyde - Pyrazolinone - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.
External Descriptors	Not available
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

Names and Identifiers

IUPAC Name	2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
INCHI	InChI=1S/C6H5F3N2O2/c1-11-5(13)3(2-12)4(10-11)6(7,8)9/h2,10H,1H3
InChIKey	DHVRPQMAMMGYLA-UHFFFAOYSA-N
Smiles	CN1C(=O)C(=C(N1)C(F)(F)F)C=O
Isomeric SMILES	CN1C(=O)C(=C(N1)C(F)(F)F)C=O
PubChem CID	19436787
Molecular Weight	194.11

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	194.110 g/mol
XLogP3	0.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	194.03 Da
Monoisotopic Mass	194.03 Da
Topological Polar Surface Area	49.400 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	295.000
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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