lithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc

C36H35F9LiN9O2Zn — CID 163976805

IUPAClithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc
SMILESCC(c1ccncc1)c1ccn(CC(F)(F)F)n1.O=C(c1ccncc1)c1ccn(CC(F)(F)F)n1.[2H]C([2H])([2H])C(O)(c1ccncc1)c1ccn(CC(F)(F)F)n1.[2H][C-]([2H])[2H].[Li+].[Zn]
InChIInChI=1S/C12H12F3N3O.C12H12F3N3.C11H8F3N3O.CH3.Li.Zn/c1-11(19,9-2-5-16-6-3-9)10-4-7-18(17-10)8-12(13,14)15;1-9(10-2-5-16-6-3-10)11-4-7-18(17-11)8-12(13,14)15;12-11(13,14)7-17-6-3-9(16-17)10(18)8-1-4-15-5-2-8;;;/h2-7,19H,8H2,1H3;2-7,9H,8H2,1H3;1-6H,7H2;1H3;;/q;;;-1;+1;/i1D3;;;1D3;;
InChIKeyUFJUXLOHGIJKJO-HLDJYLQSSA-N
MW875.09 g/mol
LogP4.61
Rot. Bonds10

About lithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc

lithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc (PubChem CID 163976805) has the molecular formula C36H35F9LiN9O2Zn and a molecular weight of 875.09 g/mol. Its IUPAC name is lithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc.

Molecular Properties

Compound Namelithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc
PubChem CID163976805
Molecular FormulaC36H35F9LiN9O2Zn
Molecular Weight875.09 g/mol
Exact Mass873.26
IUPAC Namelithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc
SMILESCC(c1ccncc1)c1ccn(CC(F)(F)F)n1.O=C(c1ccncc1)c1ccn(CC(F)(F)F)n1.[2H]C([2H])([2H])C(O)(c1ccncc1)c1ccn(CC(F)(F)F)n1.[2H][C-]([2H])[2H].[Li+].[Zn]
InChIInChI=1S/C12H12F3N3O.C12H12F3N3.C11H8F3N3O.CH3.Li.Zn/c1-11(19,9-2-5-16-6-3-9)10-4-7-18(17-10)8-12(13,14)15;1-9(10-2-5-16-6-3-10)11-4-7-18(17-11)8-12(13,14)15;12-11(13,14)7-17-6-3-9(16-17)10(18)8-1-4-15-5-2-8;;;/h2-7,19H,8H2,1H3;2-7,9H,8H2,1H3;1-6H,7H2;1H3;;/q;;;-1;+1;/i1D3;;;1D3;;
InChIKeyUFJUXLOHGIJKJO-HLDJYLQSSA-N
XLogP4.61
TPSA129.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.09
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze lithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc with MolForge

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Related Compounds

Magnesium;ethane;pyridin-4-yl-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methanone;1-pyridin-4-yl-1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propan-1-ol;4-[1-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]propyl]pyridine;ZINC;bromide
CID 163420849
4-Bromo-3-methylpyridine;(3-methyl-4-pyridinyl)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;3-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;ZINC
CID 163474992
5-methyl-1H-pyrazole-3-carbaldehyde;5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol
CID 163550659
4-[1-Deuterio-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol
CID 163577832
Magnesium;dioxomanganese;ethane;4-methylpyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;bromide
CID 163612014
1-Pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;ZINC
CID 163781892
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone;4-[1-[1-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]pyridine;1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-pyridin-4-ylethanol;2,2-difluoroethyl trifluoromethanesulfonate;4-iodopyridine;1-(1H-pyrazol-5-yl)ethanone;zinc
CID 163797632
4-[1-[4-Fluoro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;1-[4-fluoro-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1-pyridin-4-ylethanol;methane;1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;ZINC
CID 163867437
4-Iodopyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;4-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;ZINC
CID 163885219
magnesium;carbanide;dioxomanganese;3-fluoro-4-iodopyridine;1-(3-fluoro-4-pyridinyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;(3-fluoro-4-pyridinyl)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol;(3-fluoro-4-pyridinyl)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;3-fluoro-4-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;3-fluoro-4-[(1S)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;3-fluoro-4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde;zinc;bromide
CID 164026130
4-Iodopyridine;1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
CID 164101667

Frequently Asked Questions

What is the IUPAC name of lithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc?
The IUPAC name of lithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc (CID 163976805) is lithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc.
What is the SMILES notation for lithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc?
The canonical SMILES for lithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc is CC(c1ccncc1)c1ccn(CC(F)(F)F)n1.O=C(c1ccncc1)c1ccn(CC(F)(F)F)n1.[2H]C([2H])([2H])C(O)(c1ccncc1)c1ccn(CC(F)(F)F)n1.[2H][C-]([2H])[2H].[Li+].[Zn].
What is the InChIKey of lithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc?
The InChIKey is UFJUXLOHGIJKJO-HLDJYLQSSA-N. The full InChI is InChI=1S/C12H12F3N3O.C12H12F3N3.C11H8F3N3O.CH3.Li.Zn/c1-11(19,9-2-5-16-6-3-9)10-4-7-18(17-10)8-12(13,14)15;1-9(10-2-5-16-6-3-10)11-4-7-18(17-11)8-12(13,14)15;12-11(13,14)7-17-6-3-9(16-17)10(18)8-1-4-15-5-2-8;;;/h2-7,19H,8H2,1H3;2-7,9H,8H2,1H3;1-6H,7H2;1H3;;/q;;;-1;+1;/i1D3;;;1D3;;.
What are the key properties of lithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc?
lithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc has a molecular weight of 875.09 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanone;trideuteriomethane;2,2,2-trideuterio-1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc is sourced from PubChem (CID 163976805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).