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Summary Geometry Related PDB entries

7DE

Summary

Name:	3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
Formula:	C14 H15 N3 O4
Formal charge:	0
Formula weight:	289.287 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
OpenEye OEToolkits	1.5.0	ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1cccc(c1)n2nc(c(c2C)C(=O)OCC)C
SMILES_CANONICAL	CACTVS	3.341	CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O
SMILES	CACTVS	3.341	CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=O)[O-])C
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

224931

PDB entries from 2024-09-11

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