DEE

3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Created: 2004-11-23
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count24
Chiral Atom Count0
Bond Count24
Aromatic Bond Count5
2D diagram of DEE
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Chemical Component Summary

Name3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
Systematic Name (OpenEye OEToolkits)ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
FormulaC8 H12 N2 O2
Molecular Weight168.193
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OCC)c1c(nnc1C)C
SMILESCACTVS3.341CCOC(=O)c1c(C)[nH]nc1C
SMILESOpenEye OEToolkits1.5.0CCOC(=O)c1c([nH]nc1C)C
Canonical SMILESCACTVS3.341 CCOC(=O)c1c(C)[nH]nc1C
Canonical SMILESOpenEye OEToolkits1.5.0 CCOC(=O)c1c([nH]nc1C)C
InChIInChI1.03 InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)
InChIKeyInChI1.03 BCKARVLFIJPHQU-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB04271 
Name3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
Groups experimental
Synonyms3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

Drug Targets

NameTarget SequencePharmacological ActionActions
cAMP-specific 3',5'-cyclic phosphodiesterase 4DMEAEGSSAPARAGSGEGSDSAGGATLKAPKHLWRHEQHHQYPLRQPQFRL...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 215436
ChEMBL CHEMBL506972