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

C29H27N5O7 — CID 5236597

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

[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate (PubChem CID 5236597) has the molecular formula C29H27N5O7 and a molecular weight of 557.56 g/mol. Its IUPAC name is [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
• PubChem CID: 5236597
• Molecular Formula: C29H27N5O7
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.19
• IUPAC Name: [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
• SMILES: COc1cccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2OC)c1
• InChI: InChI=1S/C29H27N5O7/c1-18-25(28(37)34(33(18)2)21-10-6-5-7-11-21)31-26(35)27(36)32-30-17-19-13-14-23(24(15-19)40-4)41-29(38)20-9-8-12-22(16-20)39-3/h5-17H,1-4H3,(H,31,35)(H,32,36)
• InChIKey: ZRWOXVQLPUCTLY-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 142.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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] 3-methoxybenzoate?

The IUPAC name of [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate (CID 5236597) is [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate.

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

The canonical SMILES for [4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2OC)c1.

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

The InChIKey is ZRWOXVQLPUCTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O7/c1-18-25(28(37)34(33(18)2)21-10-6-5-7-11-21)31-26(35)27(36)32-30-17-19-13-14-23(24(15-19)40-4)41-29(38)20-9-8-12-22(16-20)39-3/h5-17H,1-4H3,(H,31,35)(H,32,36).

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

[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate has a molecular weight of 557.56 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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] 3-methoxybenzoate is sourced from PubChem (CID 5236597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).