Name: 2-(1-methylpyrazol-4-yl)acetic acid - ≥97% , CAS No.1152582-56-3
Brand: Aladdin Scientific
SKU: A627008
Availability: InStock

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Pyrazoles
Intermediate Tree Nodes	Not available
Direct Parent	Pyrazoles
Alternative Parents	Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Heteroaromatic compound - Pyrazole - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
Description	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 Structure

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	140.140 g/mol
XLogP3	-0.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	140.059 Da
Monoisotopic Mass	140.059 Da
Topological Polar Surface Area	55.100 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	138.000
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

Solution Calculators

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Reviews

Canonical Smiles	CN1C=C(C=N1)CC(=O)O
IUPAC Name	2-(1-methylpyrazol-4-yl)acetic acid
InChIKey	CVVXBWFAPQPDCQ-UHFFFAOYSA-N
INCHI	1S/C6H8N2O2/c1-8-4-5(3-7-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)
Isomeric SMILES	CN1C=C(C=N1)CC(=O)O
Alternate CAS	1152582-56-3
PubChem CID	28950344
Molecular Weight	140.13

2-(1-methylpyrazol-4-yl)acetic acid - ≥97% , CAS No.1152582-56-3

Specifications