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- ChemComp-1Z6: 4-(4-fluorophenyl)-3-methyl-1H-pyrazole -

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Basic information

EntryDatabase: PDB chemical components / ID: 1Z6
NameName: 4-(4-fluorophenyl)-3-methyl-1H-pyrazole

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Chemical information

Composition
Formula: C10H9FN2 / Number of atoms: 22 / Formula weight: 176.19 / Formal charge: 0
Others

4oz2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1Z6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OZ2
History
Create componentFeb 27, 2014
Initial releaseApr 2, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / 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 12.01Fc2ccc(c1cnnc1C)cc2
CACTVS 3.385Cc1n[nH]cc1c2ccc(F)cc2
OpenEye OEToolkits 1.9.2Cc1c(c[nH]n1)c2ccc(cc2)F

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SMILES CANONICAL

CACTVS 3.385Cc1n[nH]cc1c2ccc(F)cc2
OpenEye OEToolkits 1.9.2Cc1c(c[nH]n1)c2ccc(cc2)F

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InChI

InChI 1.03InChI=1S/C10H9FN2/c1-7-10(6-12-13-7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)

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InChIKey

InChI 1.03XUVCYVPANABQRL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-fluorophenyl)-3-methyl-1H-pyrazole
OpenEye OEToolkits 1.9.24-(4-fluorophenyl)-3-methyl-1H-pyrazole

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PDB entries

Showing all 1 items

PDB-4oz2:
Human solAC Complexed with 4-(4-Fluorophenyl)-3-methyl-1H-pyrazole

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