N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide

C28H25N7O9 — CID 4143596

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide (PubChem CID 4143596) has the molecular formula C28H25N7O9 and a molecular weight of 603.55 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide
• PubChem CID: 4143596
• Molecular Formula: C28H25N7O9
• Molecular Weight: 603.55 g/mol
• Exact Mass: 603.17
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide
• SMILES: COc1cc(C(C)=NNC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H25N7O9/c1-16(18-10-12-23(24(14-18)43-4)44-22-13-11-20(34(39)40)15-21(22)35(41)42)30-31-27(37)26(36)29-25-17(2)32(3)33(28(25)38)19-8-6-5-7-9-19/h5-15H,1-4H3,(H,29,36)(H,31,37)
• InChIKey: QAAQHAWUJMLENC-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 202.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide?

The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide (CID 4143596) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide.

What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide?

The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide is COc1cc(C(C)=NNC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide?

The InChIKey is QAAQHAWUJMLENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O9/c1-16(18-10-12-23(24(14-18)43-4)44-22-13-11-20(34(39)40)15-21(22)35(41)42)30-31-27(37)26(36)29-25-17(2)32(3)33(28(25)38)19-8-6-5-7-9-19/h5-15H,1-4H3,(H,29,36)(H,31,37).

What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide?

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide has a molecular weight of 603.55 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide is sourced from PubChem (CID 4143596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).