QJ5

5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid

Created:	2020-06-17
Last modified:	2021-04-14

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1 entries where QJ5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	17

2D diagram of QJ5

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Chemical Component Summary
Name	5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
Formula	C₂₂ H₂₃ N₃ O₄ S
Molecular Weight	425.501
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4
SMILES	OpenEye OEToolkits	2.0.7	CCCc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4
Canonical SMILES	CACTVS	3.385	CCCc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4
InChI	InChI	1.03	InChI=1S/C22H23N3O4S/c1-2-4-15-7-11-19(12-8-15)30(28,29)24-17-5-3-6-18(13-17)25-21(16-9-10-16)20(14-23-25)22(26)27/h3,5-8,11-14,16,24H,2,4,9-10H2,1H3,(H,26,27)
InChIKey	InChI	1.03	ONYIKBUVBIUGDR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155884481

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.