T9Y

ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Created:	2020-03-18
Last modified:	2020-06-10

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1 entries where T9Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	21
Chiral Atom Count	0
Bond Count	21
Aromatic Bond Count	5

2D diagram of T9Y

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Chemical Component Summary
Name	ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
Systematic Name (OpenEye OEToolkits)	ethyl 5-(trifluoromethyl)-1~{H}-pyrazole-4-carboxylate
Formula	C₇ H₇ F₃ N₂ O₂
Molecular Weight	208.138
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(C(F)(F)F)nn1)C(OCC)=O
SMILES	CACTVS	3.385	CCOC(=O)c1cn[nH]c1C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)c1cn[nH]c1C(F)(F)F
Canonical SMILES	CACTVS	3.385	CCOC(=O)c1cn[nH]c1C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)c1cn[nH]c1C(F)(F)F
InChI	InChI	1.03	InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKey	InChI	1.03	VYXIHSAEOXPAEY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	596095
ChEMBL	CHEMBL1607482
CCDC/CSD	MUYHOG, MUYHOG01

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