methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate

C28H26N4O8 — CID 135728909

About methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate

methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate (PubChem CID 135728909) has the molecular formula C28H26N4O8 and a molecular weight of 546.54 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate.

Molecular Properties

• Compound Name: methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
• PubChem CID: 135728909
• Molecular Formula: C28H26N4O8
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.18
• IUPAC Name: methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
• SMILES: COC(=O)c1cc(OC)c(OC)cc1/N=C(\C)c1c(-c2ccc(OC)cc2)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
• InChI: InChI=1S/C28H26N4O8/c1-16(29-22-15-24(39-4)23(38-3)14-21(22)28(34)40-5)25-26(17-6-12-20(37-2)13-7-17)30-31(27(25)33)18-8-10-19(11-9-18)32(35)36/h6-15,30H,1-5H3/b29-16+
• InChIKey: MWTHFOTUNPNQOO-MUFRIFMGSA-N
• XLogP: 4.69
• TPSA: 147.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate?

The IUPAC name of methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate (CID 135728909) is methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate.

What is the SMILES notation for methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate?

The canonical SMILES for methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate is COC(=O)c1cc(OC)c(OC)cc1/N=C(\C)c1c(-c2ccc(OC)cc2)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O.

What is the InChIKey of methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate?

The InChIKey is MWTHFOTUNPNQOO-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H26N4O8/c1-16(29-22-15-24(39-4)23(38-3)14-21(22)28(34)40-5)25-26(17-6-12-20(37-2)13-7-17)30-31(27(25)33)18-8-10-19(11-9-18)32(35)36/h6-15,30H,1-5H3/b29-16+.

What are the key properties of methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate?

methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate has a molecular weight of 546.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4,5-dimethoxy-2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate is sourced from PubChem (CID 135728909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).