methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate

C26H20ClN3O3 — CID 3313273

About methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate

methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate (PubChem CID 3313273) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate
• PubChem CID: 3313273
• Molecular Formula: C26H20ClN3O3
• Molecular Weight: 457.92 g/mol
• Exact Mass: 457.12
• IUPAC Name: methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H20ClN3O3/c1-33-26(32)19-9-14-22(15-10-19)28-24(31)16-11-20-17-30(23-5-3-2-4-6-23)29-25(20)18-7-12-21(27)13-8-18/h2-17H,1H3,(H,28,31)
• InChIKey: SIJSVGQGLWCMDL-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.92
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate?

The IUPAC name of methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate (CID 3313273) is methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate.

What is the SMILES notation for methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate?

The canonical SMILES for methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate is COC(=O)c1ccc(NC(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate?

The InChIKey is SIJSVGQGLWCMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c1-33-26(32)19-9-14-22(15-10-19)28-24(31)16-11-20-17-30(23-5-3-2-4-6-23)29-25(20)18-7-12-21(27)13-8-18/h2-17H,1H3,(H,28,31).

What are the key properties of methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate?

methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate has a molecular weight of 457.92 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate is sourced from PubChem (CID 3313273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).