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- ChemComp-6DE: 1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETH... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6DE
NameName: 1-(2-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester

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Chemical information

Composition
Formula: C14H15ClN2O2 / Number of atoms: 34 / Formula weight: 278.734 / Formal charge: 0
Others

1y2h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6DE / Model coordinates PDB-ID: 1Y2H
History
Create componentNov 30, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Clc1ccccc1n2nc(c(c2C)C(=O)OCC)C
CACTVS 3.341CCOC(=O)c1c(C)nn(c1C)c2ccccc2Cl
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(nn(c1C)c2ccccc2Cl)C

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)c1c(C)nn(c1C)c2ccccc2Cl
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(nn(c1C)c2ccccc2Cl)C

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03XQCKNCFQOJFQFK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04ethyl 1-(2-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
OpenEye OEToolkits 1.5.0ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate

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PDB entries

Showing all 1 items

PDB-1y2h:
Catalytic Domain Of Human Phosphodiesterase 4B In Complex With 1-(2-chloro-phenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester

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