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- ChemComp-LFP: 5-chloro-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: LFP
NameName: 5-chloro-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C12H11ClFN3O / Number of atoms: 29 / Formula weight: 267.687 / Formal charge: 0
Others

5qow

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LFP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QOW
History
Create componentFeb 22, 2019
Initial releaseMay 8, 2019
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 12.01n2(c(c(C(NCc1ccc(cc1)F)=O)cn2)Cl)C
CACTVS 3.385Cn1ncc(C(=O)NCc2ccc(F)cc2)c1Cl
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)C(=O)NCc2ccc(cc2)F)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(C(=O)NCc2ccc(F)cc2)c1Cl
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)C(=O)NCc2ccc(cc2)F)Cl

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InChI

InChI 1.03InChI=1S/C12H11ClFN3O/c1-17-11(13)10(7-16-17)12(18)15-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,18)

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InChIKey

InChI 1.03HYVAEYATDXVPMU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 2.0.65-chloranyl-~{N}-[(4-fluorophenyl)methyl]-1-methyl-pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5qow:
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z2895259675

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