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- ChemComp-3DE: 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER -

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Basic information

EntryDatabase: PDB chemical components / ID: 3DE
NameName: 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester

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Chemical information

Composition
Formula: C14H17N2O2 / Number of atoms: 35 / Formula weight: 245.297 / Formal charge: 1
Others

1y2c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3DE / Model coordinates PDB-ID: 1Y2C
History
Create componentNov 23, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04O=C(OCC)c2c([nH+]n(c1ccccc1)c2C)C
CACTVS 3.341CCOC(=O)c1c(C)[nH+]n(c1C)c2ccccc2
OpenEye OEToolkits 1.5.0CCOC(=O)c1c([nH+]n(c1C)c2ccccc2)C

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)c1c(C)[nH+]n(c1C)c2ccccc2
OpenEye OEToolkits 1.5.0CCOC(=O)c1c([nH+]n(c1C)c2ccccc2)C

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InChI

InChI 1.03InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/p+1

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InChIKey

InChI 1.03BUIZDUYEIRRDAV-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.044-(ethoxycarbonyl)-3,5-dimethyl-1-phenyl-1H-pyrazol-2-ium
OpenEye OEToolkits 1.5.0ethyl 3,5-dimethyl-1-phenyl-pyrazol-2-ium-4-carboxylate

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PDB entries

Showing all 1 items

PDB-1y2c:
Catalytic Domain Of Human Phosphodiesterase 4D In Complex With 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester

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