[3-[(E)-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

C28H25N5O5 — CID 19659857

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

[3-[(E)-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 19659857) has the molecular formula C28H25N5O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is [3-[(E)-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

• Compound Name: [3-[(E)-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
• PubChem CID: 19659857
• Molecular Formula: C28H25N5O5
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.19
• IUPAC Name: [3-[(E)-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
• SMILES: Cc1ccccc1C(=O)Oc1cccc(/C=N/NC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
• InChI: InChI=1S/C28H25N5O5/c1-18-10-7-8-15-23(18)28(37)38-22-14-9-11-20(16-22)17-29-31-26(35)25(34)30-24-19(2)32(3)33(27(24)36)21-12-5-4-6-13-21/h4-17H,1-3H3,(H,30,34)(H,31,35)/b29-17+
• InChIKey: QUPWKXVCIFTZSF-STBIYBPSSA-N
• XLogP: 3.10
• TPSA: 123.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [3-[(E)-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?

The IUPAC name of [3-[(E)-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (CID 19659857) is [3-[(E)-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

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

The canonical SMILES for [3-[(E)-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1cccc(/C=N/NC(=O)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1.

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

The InChIKey is QUPWKXVCIFTZSF-STBIYBPSSA-N. The full InChI is InChI=1S/C28H25N5O5/c1-18-10-7-8-15-23(18)28(37)38-22-14-9-11-20(16-22)17-29-31-26(35)25(34)30-24-19(2)32(3)33(27(24)36)21-12-5-4-6-13-21/h4-17H,1-3H3,(H,30,34)(H,31,35)/b29-17+.

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

[3-[(E)-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 511.54 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 19659857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).