dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate

C28H24N4O8 — CID 135728905

About dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate

dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate (PubChem CID 135728905) has the molecular formula C28H24N4O8 and a molecular weight of 544.52 g/mol. Its IUPAC name is dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate
• PubChem CID: 135728905
• Molecular Formula: C28H24N4O8
• Molecular Weight: 544.52 g/mol
• Exact Mass: 544.16
• IUPAC Name: dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OC)c(/N=C(\C)c2c(-c3ccc(OC)cc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c1
• InChI: InChI=1S/C28H24N4O8/c1-16(29-23-15-18(27(34)39-3)7-14-22(23)28(35)40-4)24-25(17-5-12-21(38-2)13-6-17)30-31(26(24)33)19-8-10-20(11-9-19)32(36)37/h5-15,30H,1-4H3/b29-16+
• InChIKey: ZFLHOGUZYHKBAV-MUFRIFMGSA-N
• XLogP: 4.46
• TPSA: 155.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	4.46
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 dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate?

The IUPAC name of dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate (CID 135728905) is dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(/N=C(\C)c2c(-c3ccc(OC)cc3)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c1.

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

The InChIKey is ZFLHOGUZYHKBAV-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H24N4O8/c1-16(29-23-15-18(27(34)39-3)7-14-22(23)28(35)40-4)24-25(17-5-12-21(38-2)13-6-17)30-31(26(24)33)19-8-10-20(11-9-19)32(36)37/h5-15,30H,1-4H3/b29-16+.

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

dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate has a molecular weight of 544.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 135728905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).