copper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)

C38H42CuN10O12 — CID 135983867

IUPACcopper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)
SMILESCCCC1(C)OC(=O)C(/N=N/c2c(C(=O)OCC)cnn2-c2ccccn2)=C(O)O1.CCCC1(C)OC(=O)C(/N=N\c2c(C(=O)OCC)cnn2-c2ccccn2)=C(O)O1.[Cu]
InChIInChI=1S/2C19H21N5O6.Cu/c2*1-4-9-19(3)29-17(26)14(18(27)30-19)22-23-15-12(16(25)28-5-2)11-21-24(15)13-8-6-7-10-20-13;/h2*6-8,10-11,26H,4-5,9H2,1-3H3;/b23-22+;23-22-;
InChIKeyOGILNLBZWWRDOM-DHNDPJIRSA-N
MW894.36 g/mol
LogP6.69
Rot. Bonds14

About copper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)

copper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate) (PubChem CID 135983867) has the molecular formula C38H42CuN10O12 and a molecular weight of 894.36 g/mol. Its IUPAC name is copper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate).

Molecular Properties

Compound Namecopper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)
PubChem CID135983867
Molecular FormulaC38H42CuN10O12
Molecular Weight894.36 g/mol
Exact Mass893.23
IUPAC Namecopper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)
SMILESCCCC1(C)OC(=O)C(/N=N/c2c(C(=O)OCC)cnn2-c2ccccn2)=C(O)O1.CCCC1(C)OC(=O)C(/N=N\c2c(C(=O)OCC)cnn2-c2ccccn2)=C(O)O1.[Cu]
InChIInChI=1S/2C19H21N5O6.Cu/c2*1-4-9-19(3)29-17(26)14(18(27)30-19)22-23-15-12(16(25)28-5-2)11-21-24(15)13-8-6-7-10-20-13;/h2*6-8,10-11,26H,4-5,9H2,1-3H3;/b23-22+;23-22-;
InChIKeyOGILNLBZWWRDOM-DHNDPJIRSA-N
XLogP6.69
TPSA274.98 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.36
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

Bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron
CID 135983866
1-Butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;copper;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 135983877
1-Butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron
CID 135983898
Copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)
CID 135983900
1-Butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;manganese
CID 135983908
Copper;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)
CID 135983913
1-Butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 135985773
Bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 158280236

Frequently Asked Questions

What is the IUPAC name of copper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)?
The IUPAC name of copper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate) (CID 135983867) is copper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate).
What is the SMILES notation for copper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)?
The canonical SMILES for copper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate) is CCCC1(C)OC(=O)C(/N=N/c2c(C(=O)OCC)cnn2-c2ccccn2)=C(O)O1.CCCC1(C)OC(=O)C(/N=N\c2c(C(=O)OCC)cnn2-c2ccccn2)=C(O)O1.[Cu].
What is the InChIKey of copper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)?
The InChIKey is OGILNLBZWWRDOM-DHNDPJIRSA-N. The full InChI is InChI=1S/2C19H21N5O6.Cu/c2*1-4-9-19(3)29-17(26)14(18(27)30-19)22-23-15-12(16(25)28-5-2)11-21-24(15)13-8-6-7-10-20-13;/h2*6-8,10-11,26H,4-5,9H2,1-3H3;/b23-22+;23-22-;.
What are the key properties of copper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)?
copper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate) has a molecular weight of 894.36 g/mol, XLogP of 6.69, 14 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(ethyl 5-[(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate) is sourced from PubChem (CID 135983867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).