JET

[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate

Created:	2019-02-19
Last modified:	2019-09-18

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1 entries where JET is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	11

2D diagram of JET

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Chemical Component Summary
Name	[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate
Systematic Name (OpenEye OEToolkits)	[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate
Formula	C₁₄ H₁₄ N₂ O₅
Molecular Weight	290.271
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)COc1cccc(COC(=O)c2c[nH]nc2)c1
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)COc1cccc(c1)COC(=O)c2c[nH]nc2
Canonical SMILES	CACTVS	3.385	COC(=O)COc1cccc(COC(=O)c2c[nH]nc2)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	COC(=O)COc1cccc(c1)COC(=O)c2c[nH]nc2
InChI	InChI	1.03	InChI=1S/C14H14N2O5/c1-19-13(17)9-20-12-4-2-3-10(5-12)8-21-14(18)11-6-15-16-7-11/h2-7H,8-9H2,1H3,(H,15,16)
InChIKey	InChI	1.03	HARZTHMZNXIIKQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	139030502

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