4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide

C24H23ClN6O4 — CID 19340362

About 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide

4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19340362) has the molecular formula C24H23ClN6O4 and a molecular weight of 494.94 g/mol. Its IUPAC name is 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
• PubChem CID: 19340362
• Molecular Formula: C24H23ClN6O4
• Molecular Weight: 494.94 g/mol
• Exact Mass: 494.15
• IUPAC Name: 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
• SMILES: CCn1ncc(Cn2cc(NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)cc3)cn2)c1C
• InChI: InChI=1S/C24H23ClN6O4/c1-3-30-16(2)19(11-27-30)13-29-14-20(12-26-29)28-24(32)18-6-4-17(5-7-18)15-35-23-9-8-21(31(33)34)10-22(23)25/h4-12,14H,3,13,15H2,1-2H3,(H,28,32)
• InChIKey: OTBVHQAXLGVLBX-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.94
LogP ≤ 5	4.85
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 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide?

The IUPAC name of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide (CID 19340362) is 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide.

What is the SMILES notation for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide?

The canonical SMILES for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide is CCn1ncc(Cn2cc(NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)cc3)cn2)c1C.

What is the InChIKey of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide?

The InChIKey is OTBVHQAXLGVLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O4/c1-3-30-16(2)19(11-27-30)13-29-14-20(12-26-29)28-24(32)18-6-4-17(5-7-18)15-35-23-9-8-21(31(33)34)10-22(23)25/h4-12,14H,3,13,15H2,1-2H3,(H,28,32).

What are the key properties of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide?

4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 494.94 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19340362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).