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

C44H47F11IN11O6SZn — CID 163797632

IUPAC1-[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
SMILESCC(=O)c1ccn(CC(F)F)n1.CC(=O)c1ccn[nH]1.CC(O)(c1ccncc1)c1ccn(CC(F)F)n1.CC(c1ccncc1)c1ccn(CC(F)F)n1.Ic1ccncc1.O=S(=O)(OCC(F)F)C(F)(F)F.[Zn]
InChIInChI=1S/C12H13F2N3O.C12H13F2N3.C7H8F2N2O.C5H4IN.C5H6N2O.C3H3F5O3S.Zn/c1-12(18,9-2-5-15-6-3-9)10-4-7-17(16-10)8-11(13)14;1-9(10-2-5-15-6-3-10)11-4-7-17(16-11)8-12(13)14;1-5(12)6-2-3-11(10-6)4-7(8)9;6-5-1-3-7-4-2-5;1-4(8)5-2-3-6-7-5;4-2(5)1-11-12(9,10)3(6,7)8;/h2-7,11,18H,8H2,1H3;2-7,9,12H,8H2,1H3;2-3,7H,4H2,1H3;1-4H;2-3H,1H3,(H,6,7);2H,1H2;
InChIKeyNCFFYQMZHRDXCE-UHFFFAOYSA-N
MW1259.27 g/mol
LogP9.26
Rot. Bonds15

About 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

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 (PubChem CID 163797632) has the molecular formula C44H47F11IN11O6SZn and a molecular weight of 1259.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID163797632
Molecular FormulaC44H47F11IN11O6SZn
Molecular Weight1259.27 g/mol
Exact Mass1257.16
IUPAC Name1-[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
SMILESCC(=O)c1ccn(CC(F)F)n1.CC(=O)c1ccn[nH]1.CC(O)(c1ccncc1)c1ccn(CC(F)F)n1.CC(c1ccncc1)c1ccn(CC(F)F)n1.Ic1ccncc1.O=S(=O)(OCC(F)F)C(F)(F)F.[Zn]
InChIInChI=1S/C12H13F2N3O.C12H13F2N3.C7H8F2N2O.C5H4IN.C5H6N2O.C3H3F5O3S.Zn/c1-12(18,9-2-5-15-6-3-9)10-4-7-17(16-10)8-11(13)14;1-9(10-2-5-15-6-3-10)11-4-7-17(16-11)8-12(13)14;1-5(12)6-2-3-11(10-6)4-7(8)9;6-5-1-3-7-4-2-5;1-4(8)5-2-3-6-7-5;4-2(5)1-11-12(9,10)3(6,7)8;/h2-7,11,18H,8H2,1H3;2-7,9,12H,8H2,1H3;2-3,7H,4H2,1H3;1-4H;2-3H,1H3,(H,6,7);2H,1H2;
InChIKeyNCFFYQMZHRDXCE-UHFFFAOYSA-N
XLogP9.26
TPSA218.55 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.27
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

magnesium;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrazole-1-carboxylate;carbanide;4-iodopyridine;N-methoxymethanamine;N-methoxy-N-methyl-1H-pyrazole-5-carboxamide;1H-pyrazole-5-carboxylic acid;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone;4-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;4-[(1S)-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;1,1,1-trifluoropropane;zinc;bromide;hydrochloride
CID 163547073
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
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
lithium;1-(2,2-difluoroethyl)pyrazole-3-carbaldehyde;4-[1-[1-(2,2-difluoroethyl)pyrazol-3-yl]ethyl]pyridine;[1-(2,2-difluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol;[1-(2,2-difluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanone;2,2-difluoroethyl trifluoromethanesulfonate;dioxomanganese;4-iodopyridine;1H-pyrazole-5-carbaldehyde;2,2,2-trideuterio-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1-pyridin-4-ylethanol;trideuteriomethane;zinc
CID 163687590
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
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
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
magnesium;carbanide;dioxomanganese;1-[1-(oxan-2-yl)pyrazol-3-yl]-1-pyridin-4-ylethanol;[1-(oxan-2-yl)pyrazol-3-yl]-pyridin-4-ylmethanol;[1-(oxan-2-yl)pyrazol-3-yl]-pyridin-4-ylmethanone;4-[1-(1H-pyrazol-5-yl)ethyl]pyridine;zinc;bromide
CID 163570902
4-iodopyridine;methane;1-(oxan-2-yl)pyrazole-3-carbaldehyde;[1-(oxan-2-yl)pyrazol-3-yl]-pyridin-4-ylmethanol;1H-pyrazole-5-carbaldehyde
CID 163972215

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccn(CC(F)F)n1.CC(=O)c1ccn[nH]1.CC(O)(c1ccncc1)c1ccn(CC(F)F)n1.CC(c1ccncc1)c1ccn(CC(F)F)n1.Ic1ccncc1.O=S(=O)(OCC(F)F)C(F)(F)F.[Zn].
What is the InChIKey of 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?
The InChIKey is NCFFYQMZHRDXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O.C12H13F2N3.C7H8F2N2O.C5H4IN.C5H6N2O.C3H3F5O3S.Zn/c1-12(18,9-2-5-15-6-3-9)10-4-7-17(16-10)8-11(13)14;1-9(10-2-5-15-6-3-10)11-4-7-17(16-11)8-12(13)14;1-5(12)6-2-3-11(10-6)4-7(8)9;6-5-1-3-7-4-2-5;1-4(8)5-2-3-6-7-5;4-2(5)1-11-12(9,10)3(6,7)8;/h2-7,11,18H,8H2,1H3;2-7,9,12H,8H2,1H3;2-3,7H,4H2,1H3;1-4H;2-3H,1H3,(H,6,7);2H,1H2;.
What are the key properties of 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?
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 has a molecular weight of 1259.27 g/mol, XLogP of 9.26, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163797632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).