YMK

(2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol

Created:	2023-06-19
Last modified:	2024-01-24

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1 entries where YMK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	10

2D diagram of YMK

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Chemical Component Summary
Name	(2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol
Systematic Name (OpenEye OEToolkits)	(2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol
Formula	C₁₃ H₁₅ B F₆ N₄ O₃
Molecular Weight	400.085
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cn1nc(cc1B(OC[CH](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)OCC(CO)O
Canonical SMILES	CACTVS	3.385	Cn1nc(cc1B(OC[C@H](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)OC[C@@H](CO)O
InChI	InChI	1.06	InChI=1S/C13H15BF6N4O3/c1-23-10(3-8(21-23)12(15,16)17)14(27-6-7(26)5-25)11-4-9(13(18,19)20)22-24(11)2/h3-4,7,25-26H,5-6H2,1-2H3/t7-/m1/s1
InChIKey	InChI	1.06	ZMDZOWFKTCAOKY-SSDOTTSWSA-N

Related Resource References

Resource Name	Reference
PubChem	169552813

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