methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate

C26H21ClN4O6 — CID 19402365

About methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19402365) has the molecular formula C26H21ClN4O6 and a molecular weight of 520.93 g/mol. Its IUPAC name is methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate
• PubChem CID: 19402365
• Molecular Formula: C26H21ClN4O6
• Molecular Weight: 520.93 g/mol
• Exact Mass: 520.11
• IUPAC Name: methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccccc1Cn1cc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)cn1
• InChI: InChI=1S/C26H21ClN4O6/c1-36-26(33)22-5-3-2-4-19(22)14-30-15-20(13-28-30)29-25(32)18-8-6-17(7-9-18)16-37-24-11-10-21(31(34)35)12-23(24)27/h2-13,15H,14,16H2,1H3,(H,29,32)
• InChIKey: GHOQZEDCCTYZAI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 125.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.93
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate (CID 19402365) is methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)cn1.

What is the InChIKey of methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate?

The InChIKey is GHOQZEDCCTYZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O6/c1-36-26(33)22-5-3-2-4-19(22)14-30-15-20(13-28-30)29-25(32)18-8-6-17(7-9-18)16-37-24-11-10-21(31(34)35)12-23(24)27/h2-13,15H,14,16H2,1H3,(H,29,32).

What are the key properties of methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate?

methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 520.93 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19402365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).