N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide

C24H19ClN4O4 — CID 19397727

About N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide

N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide (PubChem CID 19397727) has the molecular formula C24H19ClN4O4 and a molecular weight of 462.89 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
• PubChem CID: 19397727
• Molecular Formula: C24H19ClN4O4
• Molecular Weight: 462.89 g/mol
• Exact Mass: 462.11
• IUPAC Name: N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
• SMILES: O=C(Nc1cnn(Cc2ccccc2Cl)c1)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C24H19ClN4O4/c25-23-7-2-1-5-19(23)14-28-15-20(13-26-28)27-24(30)18-6-3-4-17(12-18)16-33-22-10-8-21(9-11-22)29(31)32/h1-13,15H,14,16H2,(H,27,30)
• InChIKey: QXRRBQACGPXVLC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.89
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide?

The IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide (CID 19397727) is N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide.

What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide?

The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide is O=C(Nc1cnn(Cc2ccccc2Cl)c1)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide?

The InChIKey is QXRRBQACGPXVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4/c25-23-7-2-1-5-19(23)14-28-15-20(13-26-28)27-24(30)18-6-3-4-17(12-18)16-33-22-10-8-21(9-11-22)29(31)32/h1-13,15H,14,16H2,(H,27,30).

What are the key properties of N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide?

N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide has a molecular weight of 462.89 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19397727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).