A1BK0

1-ethyl-N-[3-(methanesulfonamido)phenyl]-5-methyl-1H-pyrazole-3-carboxamide

Created:	2024-12-11
Last modified:	2025-05-07

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2 entries where A1BK0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	11

2D diagram of A1BK0

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Chemical Component Summary
Name	1-ethyl-N-[3-(methanesulfonamido)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
Systematic Name (OpenEye OEToolkits)	1-ethyl-5-methyl-~{N}-[3-(methylsulfonylamino)phenyl]pyrazole-3-carboxamide
Formula	C₁₄ H₁₈ N₄ O₃ S
Molecular Weight	322.383
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1cccc(NS(C)(=O)=O)c1)c1cc(C)n(CC)n1
SMILES	CACTVS	3.385	CCn1nc(cc1C)C(=O)Nc2cccc(N[S](C)(=O)=O)c2
SMILES	OpenEye OEToolkits	3.1.0.0	CCn1c(cc(n1)C(=O)Nc2cccc(c2)NS(=O)(=O)C)C
Canonical SMILES	CACTVS	3.385	CCn1nc(cc1C)C(=O)Nc2cccc(N[S](C)(=O)=O)c2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CCn1c(cc(n1)C(=O)Nc2cccc(c2)NS(=O)(=O)C)C
InChI	InChI	1.06	InChI=1S/C14H18N4O3S/c1-4-18-10(2)8-13(16-18)14(19)15-11-6-5-7-12(9-11)17-22(3,20)21/h5-9,17H,4H2,1-3H3,(H,15,19)
InChIKey	InChI	1.06	RNCRRFDHODBLRY-UHFFFAOYSA-N

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.