copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)

C34H34CuN14O10 — CID 135983900

About copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)

copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate) (PubChem CID 135983900) has the molecular formula C34H34CuN14O10 and a molecular weight of 862.28 g/mol. Its IUPAC name is copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate).

Molecular Properties

• Compound Name: copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)
• PubChem CID: 135983900
• Molecular Formula: C34H34CuN14O10
• Molecular Weight: 862.28 g/mol
• Exact Mass: 861.19
• IUPAC Name: copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)
• SMILES: CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(C)c(=O)n(C)c1=O.CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(C)c(=O)n(C)c1=O.[Cu]
• InChI: InChI=1S/2C17H17N7O5.Cu/c2*1-4-29-16(27)10-9-19-24(11-7-5-6-8-18-11)13(10)21-20-12-14(25)22(2)17(28)23(3)15(12)26;/h2*5-9,25H,4H2,1-3H3;/b2*21-20+
• InChIKey: IPYOOHIHFTUBHP-SQMNQOOUSA-N
• XLogP: 1.92
• TPSA: 291.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.28
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)?

The IUPAC name of copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate) (CID 135983900) is copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate).

What is the SMILES notation for copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)?

The canonical SMILES for copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate) is CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(C)c(=O)n(C)c1=O.CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(C)c(=O)n(C)c1=O.[Cu].

What is the InChIKey of copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)?

The InChIKey is IPYOOHIHFTUBHP-SQMNQOOUSA-N. The full InChI is InChI=1S/2C17H17N7O5.Cu/c2*1-4-29-16(27)10-9-19-24(11-7-5-6-8-18-11)13(10)21-20-12-14(25)22(2)17(28)23(3)15(12)26;/h2*5-9,25H,4H2,1-3H3;/b2*21-20+;.

What are the key properties of copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)?

copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate) has a molecular weight of 862.28 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate) is sourced from PubChem (CID 135983900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).