3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium)

C80H97B2Br4F9N14O22V2-2 — CID 161064342

IUPAC3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium)
SMILESC.C.C.C.CCOC(C)(OCC)OCC.Cc1nc2c(=O)[nH]cc(Br)c2o1.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)cc(-c3cnn(C)c3)c2o1.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)cc(Br)c2o1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1c(O)c(Br)c[nH]c1=O.O=c1[nH]cc(Br)c(O)c1[N+](=O)[O-].OB(O)c1ccc(OC(F)(F)F)cc1.[CH3-].[CH3-].[V].[V]
InChIInChI=1S/C18H13F3N4O3.C14H8BrF3N2O3.C10H17BN2O2.C8H18O3.C7H6BF3O3.C7H5BrN2O2.C5H3BrN2O4.C5H5BrN2O2.4CH4.2CH3.2V/c1-10-23-15-16(27-10)14(11-7-22-24(2)8-11)9-25(17(15)26)12-3-5-13(6-4-12)28-18(19,20)21;1-7-19-11-12(22-7)10(15)6-20(13(11)21)8-2-4-9(5-3-8)23-14(16,17)18;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-5-9-8(4,10-6-2)11-7-3;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;1-3-10-5-6(12-3)4(8)2-9-7(5)11;6-2-1-7-5(10)3(4(2)9)8(11)12;6-2-1-8-5(10)3(7)4(2)9;;;;;;;;/h3-9H,1-2H3;2-6H,1H3;6-7H,1-5H3;5-7H2,1-4H3;1-4,12-13H;2H,1H3,(H,9,11);1H,(H2,7,9,10);1H,7H2,(H2,8,9,10);4*1H4;2*1H3;;/q;;;;;;;;;;;;2*-1;;
InChIKeyMETLGOHVFOKYEB-UHFFFAOYSA-N
MW2220.84 g/mol
LogP16.49
Rot. Bonds15

About 3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium)

3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium) (PubChem CID 161064342) has the molecular formula C80H97B2Br4F9N14O22V2-2 and a molecular weight of 2220.84 g/mol. Its IUPAC name is 3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium).

Molecular Properties

Compound Name3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium)
PubChem CID161064342
Molecular FormulaC80H97B2Br4F9N14O22V2-2
Molecular Weight2220.84 g/mol
Exact Mass2216.26
IUPAC Name3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium)
SMILESC.C.C.C.CCOC(C)(OCC)OCC.Cc1nc2c(=O)[nH]cc(Br)c2o1.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)cc(-c3cnn(C)c3)c2o1.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)cc(Br)c2o1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1c(O)c(Br)c[nH]c1=O.O=c1[nH]cc(Br)c(O)c1[N+](=O)[O-].OB(O)c1ccc(OC(F)(F)F)cc1.[CH3-].[CH3-].[V].[V]
InChIInChI=1S/C18H13F3N4O3.C14H8BrF3N2O3.C10H17BN2O2.C8H18O3.C7H6BF3O3.C7H5BrN2O2.C5H3BrN2O4.C5H5BrN2O2.4CH4.2CH3.2V/c1-10-23-15-16(27-10)14(11-7-22-24(2)8-11)9-25(17(15)26)12-3-5-13(6-4-12)28-18(19,20)21;1-7-19-11-12(22-7)10(15)6-20(13(11)21)8-2-4-9(5-3-8)23-14(16,17)18;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-5-9-8(4,10-6-2)11-7-3;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;1-3-10-5-6(12-3)4(8)2-9-7(5)11;6-2-1-7-5(10)3(4(2)9)8(11)12;6-2-1-8-5(10)3(7)4(2)9;;;;;;;;/h3-9H,1-2H3;2-6H,1H3;6-7H,1-5H3;5-7H2,1-4H3;1-4,12-13H;2H,1H3,(H,9,11);1H,(H2,7,9,10);1H,7H2,(H2,8,9,10);4*1H4;2*1H3;;/q;;;;;;;;;;;;2*-1;;
InChIKeyMETLGOHVFOKYEB-UHFFFAOYSA-N
XLogP16.49
TPSA480.23 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds15
Heavy Atoms133
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002220.84
LogP ≤ 516.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium)?
The IUPAC name of 3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium) (CID 161064342) is 3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium).
What is the SMILES notation for 3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium)?
The canonical SMILES for 3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium) is C.C.C.C.CCOC(C)(OCC)OCC.Cc1nc2c(=O)[nH]cc(Br)c2o1.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)cc(-c3cnn(C)c3)c2o1.Cc1nc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)cc(Br)c2o1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1c(O)c(Br)c[nH]c1=O.O=c1[nH]cc(Br)c(O)c1[N+](=O)[O-].OB(O)c1ccc(OC(F)(F)F)cc1.[CH3-].[CH3-].[V].[V].
What is the InChIKey of 3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium)?
The InChIKey is METLGOHVFOKYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3.C14H8BrF3N2O3.C10H17BN2O2.C8H18O3.C7H6BF3O3.C7H5BrN2O2.C5H3BrN2O4.C5H5BrN2O2.4CH4.2CH3.2V/c1-10-23-15-16(27-10)14(11-7-22-24(2)8-11)9-25(17(15)26)12-3-5-13(6-4-12)28-18(19,20)21;1-7-19-11-12(22-7)10(15)6-20(13(11)21)8-2-4-9(5-3-8)23-14(16,17)18;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-5-9-8(4,10-6-2)11-7-3;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;1-3-10-5-6(12-3)4(8)2-9-7(5)11;6-2-1-7-5(10)3(4(2)9)8(11)12;6-2-1-8-5(10)3(7)4(2)9;;;;;;;;/h3-9H,1-2H3;2-6H,1H3;6-7H,1-5H3;5-7H2,1-4H3;1-4,12-13H;2H,1H3,(H,9,11);1H,(H2,7,9,10);1H,7H2,(H2,8,9,10);4*1H4;2*1H3;;/q;;;;;;;;;;;;2*-1;;.
What are the key properties of 3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium)?
3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium) has a molecular weight of 2220.84 g/mol, XLogP of 16.49, 15 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-4-hydroxy-1H-pyridin-2-one;5-bromo-4-hydroxy-3-nitro-1H-pyridin-2-one;7-bromo-2-methyl-5H-[1,3]oxazolo[4,5-c]pyridin-4-one;7-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;carbanide;methane;2-methyl-7-(1-methylpyrazol-4-yl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1,1,1-triethoxyethane;[4-(trifluoromethoxy)phenyl]boronic acid;bis(vanadium) is sourced from PubChem (CID 161064342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).