[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate

C28H25N5O6 — CID 4160044

About [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate

[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate (PubChem CID 4160044) has the molecular formula C28H25N5O6 and a molecular weight of 527.54 g/mol. Its IUPAC name is [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
• PubChem CID: 4160044
• Molecular Formula: C28H25N5O6
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.18
• IUPAC Name: [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
• SMILES: COc1cc(C=NNC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C28H25N5O6/c1-18-24(27(36)33(32(18)2)21-12-8-5-9-13-21)30-25(34)26(35)31-29-17-19-14-15-22(23(16-19)38-3)39-28(37)20-10-6-4-7-11-20/h4-17H,1-3H3,(H,30,34)(H,31,35)
• InChIKey: BWLDHVPHCGKTLB-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 133.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?

The IUPAC name of [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate (CID 4160044) is [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate.

What is the SMILES notation for [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?

The canonical SMILES for [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate is COc1cc(C=NNC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1.

What is the InChIKey of [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?

The InChIKey is BWLDHVPHCGKTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O6/c1-18-24(27(36)33(32(18)2)21-12-8-5-9-13-21)30-25(34)26(35)31-29-17-19-14-15-22(23(16-19)38-3)39-28(37)20-10-6-4-7-11-20/h4-17H,1-3H3,(H,30,34)(H,31,35).

What are the key properties of [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?

[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate has a molecular weight of 527.54 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 4160044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).