1-Methyl-1H-pyrazole-3,5-dicarboxylic acid diethyl ester , CAS No.100852-80-0

Name: 1-Methyl-1H-pyrazole-3,5-dicarboxylic acid diethyl ester , CAS No.100852-80-0
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Item Number

M165383

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SKU	Size	Availability	Price
M165383-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$34.90
M165383-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$145.90
M165383-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$242.90
M165383-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$505.90
M165383-100g	100g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,820.90

Synonyms	100852-80-0 \| Diethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate \| diethyl 1-methylpyrazole-3,5-dicarboxylate \| 1-Methyl-1H-pyrazole-3,5-dicarboxylic acid diethyl ester \| 3,5-diethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate \| 1-methyl-1 h-pyrazole-3,5-dicarboxylic acid d
Storage Temp	Room temperature
Shipped In	Normal

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Pyrazoles
Intermediate Tree Nodes	Not available
Direct Parent	Pyrazole carboxylic acids and derivatives
Alternative Parents	Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyrazole-3-carboxylic acid or derivatives - Pyrazole-5-carboxylic acid or derivatives - Dicarboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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
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

IUPAC Name	diethyl 1-methylpyrazole-3,5-dicarboxylate
INCHI	InChI=1S/C10H14N2O4/c1-4-15-9(13)7-6-8(12(3)11-7)10(14)16-5-2/h6H,4-5H2,1-3H3
InChIKey	WPKJUUKSWNCKPZ-UHFFFAOYSA-N
Smiles	CCOC(=O)C1=CC(=NN1C)C(=O)OCC
Isomeric SMILES	CCOC(=O)C1=CC(=NN1C)C(=O)OCC
Molecular Weight	226.23
Reaxy-Rn	5749016
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5749016&ln=

Molecular Weight	226.230 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	226.095 Da
Monoisotopic Mass	226.095 Da
Topological Polar Surface Area	70.400 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	270.000
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

Basic Description