copper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one

C19H13CuF7N2O2 — CID 177209914

IUPACcopper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one
SMILESC=C/C(=C\C(=C)C)C(=O)c1c(C)nn(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1O.[Cu]
InChIInChI=1S/C19H13F7N2O2.Cu/c1-5-9(6-7(2)3)17(29)10-8(4)27-28(18(10)30)16-14(22)12(20)11(19(24,25)26)13(21)15(16)23;/h5-6,30H,1-2H2,3-4H3;/b9-6+;
InChIKeyALGKNZVVGMGQJY-MLBSPLJJSA-N
MW497.86 g/mol
LogP5.33
Rot. Bonds5

About copper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one

copper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one (PubChem CID 177209914) has the molecular formula C19H13CuF7N2O2 and a molecular weight of 497.86 g/mol. Its IUPAC name is copper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one.

Molecular Properties

Compound Namecopper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one
PubChem CID177209914
Molecular FormulaC19H13CuF7N2O2
Molecular Weight497.86 g/mol
Exact Mass497.02
IUPAC Namecopper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one
SMILESC=C/C(=C\C(=C)C)C(=O)c1c(C)nn(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1O.[Cu]
InChIInChI=1S/C19H13F7N2O2.Cu/c1-5-9(6-7(2)3)17(29)10-8(4)27-28(18(10)30)16-14(22)12(20)11(19(24,25)26)13(21)15(16)23;/h5-6,30H,1-2H2,3-4H3;/b9-6+;
InChIKeyALGKNZVVGMGQJY-MLBSPLJJSA-N
XLogP5.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.86
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one?
The IUPAC name of copper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one (CID 177209914) is copper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one.
What is the SMILES notation for copper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one?
The canonical SMILES for copper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one is C=C/C(=C\C(=C)C)C(=O)c1c(C)nn(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1O.[Cu].
What is the InChIKey of copper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one?
The InChIKey is ALGKNZVVGMGQJY-MLBSPLJJSA-N. The full InChI is InChI=1S/C19H13F7N2O2.Cu/c1-5-9(6-7(2)3)17(29)10-8(4)27-28(18(10)30)16-14(22)12(20)11(19(24,25)26)13(21)15(16)23;/h5-6,30H,1-2H2,3-4H3;/b9-6+;.
What are the key properties of copper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one?
copper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one has a molecular weight of 497.86 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one is sourced from PubChem (CID 177209914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).