Q76

N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide

Created:	2022-06-01
Last modified:	2023-12-20

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1 entries where Q76 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	1
Bond Count	24
Aromatic Bond Count	5

2D diagram of Q76

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Chemical Component Summary
Name	N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-azanyl-~{N}-[3-(trifluoromethyl)-1~{H}-pyrazol-5-yl]propanamide
Formula	C₇ H₉ F₃ N₄ O
Molecular Weight	222.168
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(NC(=O)C(C)N)[NH]n1
SMILES	CACTVS	3.385	C[CH](N)C(=O)Nc1[nH]nc(c1)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)Nc1cc(n[nH]1)C(F)(F)F)N
Canonical SMILES	CACTVS	3.385	C[C@H](N)C(=O)Nc1[nH]nc(c1)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](C(=O)Nc1cc(n[nH]1)C(F)(F)F)N
InChI	InChI	1.03	InChI=1S/C7H9F3N4O/c1-3(11)6(15)12-5-2-4(13-14-5)7(8,9)10/h2-3H,11H2,1H3,(H2,12,13,14,15)
InChIKey	InChI	1.03	OAGUFEGPGQTLPR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	97341571

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.