6DE

1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Created:	2004-11-30
Last modified:	2011-06-04

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1 entries where 6DE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	12

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Chemical Component Summary
Name	1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
Systematic Name (OpenEye OEToolkits)	ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate
Formula	C₁₄ H₁₅ Cl N₂ O₂
Molecular Weight	278.734
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccccc1n2nc(c(c2C)C(=O)OCC)C
SMILES	CACTVS	3.341	CCOC(=O)c1c(C)nn(c1C)c2ccccc2Cl
SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)c1c(nn(c1C)c2ccccc2Cl)C
Canonical SMILES	CACTVS	3.341	CCOC(=O)c1c(C)nn(c1C)c2ccccc2Cl
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)c1c(nn(c1C)c2ccccc2Cl)C
InChI	InChI	1.03	InChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3
InChIKey	InChI	1.03	XQCKNCFQOJFQFK-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB03807
Name	1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
Groups	experimental
Synonyms	1-(2-Chlorophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
cAMP-specific 3',5'-cyclic phosphodiesterase 4B	MKKSRSVMTVMADDNVKDYFECSLSKSYSSSSNTLGIDLWRGRRCCSGNL...	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