4DE

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

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

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1 entries where 4DE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	12

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Chemical Component Summary
Name	1-(4-METHOXYPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
Systematic Name (OpenEye OEToolkits)	ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-pyrazole-4-carboxylate
Formula	C₁₅ H₁₈ N₂ O₃
Molecular Weight	274.315
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC)c2c(nn(c1ccc(OC)cc1)c2C)C
SMILES	CACTVS	3.341	CCOC(=O)c1c(C)nn(c1C)c2ccc(OC)cc2
SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)c1c(nn(c1C)c2ccc(cc2)OC)C
Canonical SMILES	CACTVS	3.341	CCOC(=O)c1c(C)nn(c1C)c2ccc(OC)cc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)c1c(nn(c1C)c2ccc(cc2)OC)C
InChI	InChI	1.03	InChI=1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3
InChIKey	InChI	1.03	ZDSXCFSUGVAQSB-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB04469
Name	1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
Groups	experimental
Synonyms	1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

Drug Targets

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