Name: 3-ethynyl-1-methyl-1H-pyrazole - ≥97% , CAS No.61514-59-8
SKU: E634223
Availability: InStock

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Klasse	Azoles
Subclass	Pyrazoles
Intermediate Tree Nodes	Not available
Direct Parent	Pyrazoles
Alternative Parents	Heteroaromatic compounds Azacyclic compounds Acetylides Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Heteroaromatic compound - Pyrazole - Acetylide - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Beschreibung	This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
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

3D-Struktur

Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)

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

Analytical Chart:

Chemische und physikalische Eigenschaften

Molekulargewicht	106.130 g/mol
XLogP3	0.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	106.053 Da
Monoisotopic Mass	106.053 Da
Topological Polar Surface Area	17.800 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	122.000
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

Lösungsrechner

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Bewertungen

Kanonisches Lächeln	CN1C=CC(=N1)C#C
IUPAC Name	3-ethynyl-1-methylpyrazole
InChIKey	GMCPKTQIHQISHX-UHFFFAOYSA-N
INCHI	1S/C6H6N2/c1-3-6-4-5-8(2)7-6/h1,4-5H,2H3
Isomere SMILES	CN1C=CC(=N1)C#C
Alternative CAS-Nummer	61514-59-8
PubChem CID	12298391
Molekulargewicht	106.13

3-ethynyl-1-methyl-1H-pyrazole - ≥97% , CAS No.61514-59-8

Specifications