7DE

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

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

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2 entries where 7DE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	12

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Chemical Component Summary
Name	3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
Systematic Name (OpenEye OEToolkits)	ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate
Formula	C₁₄ H₁₅ N₃ O₄
Molecular Weight	289.287
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1cccc(c1)n2nc(c(c2C)C(=O)OCC)C
SMILES	CACTVS	3.341	CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=O)[O-])C
Canonical SMILES	CACTVS	3.341	CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=O)[O-])C
InChI	InChI	1.03	InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3
InChIKey	InChI	1.03	MSYGAHOHLUJIKV-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB01959
Name	3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
Groups	experimental
Synonyms	3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

Drug Targets

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