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)

C40H42CuN10O12 — CID 135983913

About 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)

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) (PubChem CID 135983913) has the molecular formula C40H42CuN10O12 and a molecular weight of 918.38 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 135983913
• Molecular Formula: C40H42CuN10O12
• Molecular Weight: 918.38 g/mol
• Exact Mass: 917.23
• IUPAC Name: 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)
• SMILES: CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/C1=C(O)OC2(CCCCC2)OC1=O.CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/C1=C(O)OC2(CCCCC2)OC1=O.[Cu]
• InChI: InChI=1S/2C20H21N5O6.Cu/c2*1-2-29-17(26)13-12-22-25(14-8-4-7-11-21-14)16(13)24-23-15-18(27)30-20(31-19(15)28)9-5-3-6-10-20;/h2*4,7-8,11-12,27H,2-3,5-6,9-10H2,1H3;/b2*24-23+
• InChIKey: KOJRXLZXGHUUGQ-GQPWVPPYSA-N
• XLogP: 6.97
• TPSA: 274.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.38
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/C1=C(O)OC2(CCCCC2)OC1=O.CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/C1=C(O)OC2(CCCCC2)OC1=O.[Cu].

What is the InChIKey of 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)?

The InChIKey is KOJRXLZXGHUUGQ-GQPWVPPYSA-N. The full InChI is InChI=1S/2C20H21N5O6.Cu/c2*1-2-29-17(26)13-12-22-25(14-8-4-7-11-21-14)16(13)24-23-15-18(27)30-20(31-19(15)28)9-5-3-6-10-20;/h2*4,7-8,11-12,27H,2-3,5-6,9-10H2,1H3;/b2*24-23+;.

What are the key properties of 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)?

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) has a molecular weight of 918.38 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 135983913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).