Name: 1-(1-ethylpyrazol-4-yl)ethanone - ≥97% , CAS No.925147-29-1
SKU: E635154
Availability: InStock

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Classe	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones
Direct Parent	Aryl alkyl ketones
Alternative Parents	Vinylogous amides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl alkyl ketone - Heteroaromatic compound - Vinylogous amide - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Descrizione	This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
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

Struttura 3D

Certificati (CoA, COO, BSE/TSE e tabella di analisi)

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

Analytical Chart:

Proprietà chimiche e fisiche

Peso molecolare	138.170 g/mol
XLogP3	0.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	138.079 Da
Monoisotopic Mass	138.079 Da
Topological Polar Surface Area	34.900 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	136.000
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

Calcolatori di soluzioni

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Recensioni

Sorrisi canonici	CCN1C=C(C=N1)C(=O)C
IUPAC Name	1-(1-ethylpyrazol-4-yl)ethanone
InChIKey	XOFFHLYAOSZSIB-UHFFFAOYSA-N
INCHI	1S/C7H10N2O/c1-3-9-5-7(4-8-9)6(2)10/h4-5H,3H2,1-2H3
Isomeri SMILES	CCN1C=C(C=N1)C(=O)C
CAS alternativo	925147-29-1
PubChem CID	4912928
Peso molecolare	138.17

1-(1-ethylpyrazol-4-yl)ethanone - ≥97% , CAS No.925147-29-1

Specifications