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5DE : Summary
Code
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5DE
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One-letter code
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X
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Molecule name
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1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
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Systematic names
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Formula
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C14 H17 N3 O2
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Formal charge
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0
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Molecular weight
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259.304 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(OCC)c2c(nn(c1ccc(N)cc1)c2C)C |
SMILES
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CACTVS |
3.341 |
CCOC(=O)c1c(C)nn(c1C)c2ccc(N)cc2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCOC(=O)c1c(nn(c1C)c2ccc(cc2)N)C |
Canonical SMILES
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CACTVS |
3.341 |
CCOC(=O)c1c(C)nn(c1C)c2ccc(N)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCOC(=O)c1c(nn(c1C)c2ccc(cc2)N)C |
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IUPAC InChI | InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3 |
IUPAC InChI key | FIEYZIRYXYDMSK-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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36 (19 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2004-11-23
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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