CI7

3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(methanesulfonyl)propanamide

Created:	2021-11-22
Last modified:	2022-11-16

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1 entries where CI7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	17

2D diagram of CI7

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Chemical Component Summary
Name	3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(methanesulfonyl)propanamide
Systematic Name (OpenEye OEToolkits)	3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-~{N}-methylsulfonyl-propanamide
Formula	C₁₉ H₁₇ Br Cl N₃ O₃ S
Molecular Weight	482.779
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)(=O)NC(=O)CCc1cn(nc1c1ccc(Cl)cc1)c1ccc(Br)cc1
SMILES	CACTVS	3.385	C[S](=O)(=O)NC(=O)CCc1cn(nc1c2ccc(Cl)cc2)c3ccc(Br)cc3
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)NC(=O)CCc1cn(nc1c2ccc(cc2)Cl)c3ccc(cc3)Br
Canonical SMILES	CACTVS	3.385	C[S](=O)(=O)NC(=O)CCc1cn(nc1c2ccc(Cl)cc2)c3ccc(Br)cc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)NC(=O)CCc1cn(nc1c2ccc(cc2)Cl)c3ccc(cc3)Br
InChI	InChI	1.03	InChI=1S/C19H17BrClN3O3S/c1-28(26,27)23-18(25)11-4-14-12-24(17-9-5-15(20)6-10-17)22-19(14)13-2-7-16(21)8-3-13/h2-3,5-10,12H,4,11H2,1H3,(H,23,25)
InChIKey	InChI	1.03	HJRIVXBUFBERIX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	25152467
ChEMBL	CHEMBL4871466

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.