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ethyl 1-methyl-4-nitro-pyrazole-3-carboxylate - 97%, high purity , CAS No.378203-86-2
Basic Description
Synonyms
ethyl 1-methyl-4-nitro-1H-pyrazole-3-carboxylate | 378203-86-2 | ethyl 1-methyl-4-nitropyrazole-3-carboxylate | SCHEMBL8302429 | BBL037987 | MFCD00464011 | STK366709 | AKOS003725889 | BS-17147 | EN300-228253 | F14046
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Pyrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Pyrazole carboxylic acids and derivatives
Alternative Parents
Nitroaromatic compounds Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Nitroaromatic compound - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organooxygen compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.
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.
Names and Identifiers
IUPAC Name
ethyl 1-methyl-4-nitropyrazole-3-carboxylate
INCHI
InChI=1S/C7H9N3O4/c1-3-14-7(11)6-5(10(12)13)4-9(2)8-6/h4H,3H2,1-2H3
InChIKey
PXCUJUDQULVFFJ-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=NN(C=C1[N+](=O)[O-])C
Isomeric SMILES
CCOC(=O)C1=NN(C=C1[N+](=O)[O-])C
PubChem CID
920410
Molecular Weight
199.16
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
199.160 g/mol
XLogP3
0.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
199.059 Da
Monoisotopic Mass
199.059 Da
Topological Polar Surface Area
89.900 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
240.000
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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