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FUI : Summary
Code ![](/pdbe/static/images/help.png)
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FUI
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N-(4-chlorophenyl)-N'-[1-methyl-3-oxo-2-phenyl-5-(propan-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]urea
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C20 H21 Cl N4 O2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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384.859 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1ccc(cc1)NC(=O)NC=1C(=O)N(c2ccccc2)N(C)C=1C(C)C |
SMILES
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CACTVS |
3.385 |
CC(C)C1=C(NC(=O)Nc2ccc(Cl)cc2)C(=O)N(N1C)c3ccccc3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)C1=C(C(=O)N(N1C)c2ccccc2)NC(=O)Nc3ccc(cc3)Cl |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C1=C(NC(=O)Nc2ccc(Cl)cc2)C(=O)N(N1C)c3ccccc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)C1=C(C(=O)N(N1C)c2ccccc2)NC(=O)Nc3ccc(cc3)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H21ClN4O2/c1-13(2)18-17(23-20(27)22-15-11-9-14(21)10-12-15)19(26)25(24(18)3)16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,22,23,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PAEBEUZTAPIOIO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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48 (27 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2021-12-15
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Last modified at ![](/pdbe/static/images/help.png)
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2022-03-25
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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