carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium

C17H19F3N3O3Y- — CID 159172003

IUPACcarbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium
SMILESCC.Cc1ccccc1-c1c(O)c2nonc2n(CC(F)(F)F)c1=O.[CH3-].[Y]
InChIInChI=1S/C14H10F3N3O3.C2H6.CH3.Y/c1-7-4-2-3-5-8(7)9-11(21)10-12(19-23-18-10)20(13(9)22)6-14(15,16)17;1-2;;/h2-5,21H,6H2,1H3;1-2H3;1H3;/q;;-1;
InChIKeyJDVZEFWESNTALW-UHFFFAOYSA-N
MW459.26 g/mol
LogP4.10
Rot. Bonds2

About carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium

carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium (PubChem CID 159172003) has the molecular formula C17H19F3N3O3Y- and a molecular weight of 459.26 g/mol. Its IUPAC name is carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium.

Molecular Properties

Compound Namecarbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium
PubChem CID159172003
Molecular FormulaC17H19F3N3O3Y-
Molecular Weight459.26 g/mol
Exact Mass459.04
IUPAC Namecarbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium
SMILESCC.Cc1ccccc1-c1c(O)c2nonc2n(CC(F)(F)F)c1=O.[CH3-].[Y]
InChIInChI=1S/C14H10F3N3O3.C2H6.CH3.Y/c1-7-4-2-3-5-8(7)9-11(21)10-12(19-23-18-10)20(13(9)22)6-14(15,16)17;1-2;;/h2-5,21H,6H2,1H3;1-2H3;1H3;/q;;-1;
InChIKeyJDVZEFWESNTALW-UHFFFAOYSA-N
XLogP4.10
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.26
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium?
The IUPAC name of carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium (CID 159172003) is carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium.
What is the SMILES notation for carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium?
The canonical SMILES for carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium is CC.Cc1ccccc1-c1c(O)c2nonc2n(CC(F)(F)F)c1=O.[CH3-].[Y].
What is the InChIKey of carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium?
The InChIKey is JDVZEFWESNTALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O3.C2H6.CH3.Y/c1-7-4-2-3-5-8(7)9-11(21)10-12(19-23-18-10)20(13(9)22)6-14(15,16)17;1-2;;/h2-5,21H,6H2,1H3;1-2H3;1H3;/q;;-1;.
What are the key properties of carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium?
carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium has a molecular weight of 459.26 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethane;7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;yttrium is sourced from PubChem (CID 159172003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).