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

C25H21ClN4O5 — CID 19408602

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

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide (PubChem CID 19408602) has the molecular formula C25H21ClN4O5 and a molecular weight of 492.92 g/mol. Its IUPAC name is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
• PubChem CID: 19408602
• Molecular Formula: C25H21ClN4O5
• Molecular Weight: 492.92 g/mol
• Exact Mass: 492.12
• IUPAC Name: N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
• SMILES: Cc1ccc(OCc2cccc(C(=O)Nc3cnn(COc4cccc(Cl)c4)c3)c2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H21ClN4O5/c1-17-8-9-24(23(10-17)30(32)33)34-15-18-4-2-5-19(11-18)25(31)28-21-13-27-29(14-21)16-35-22-7-3-6-20(26)12-22/h2-14H,15-16H2,1H3,(H,28,31)
• InChIKey: MRQKPBIVNNVRSR-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.92
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide?

The IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide (CID 19408602) is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide.

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

The canonical SMILES for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide is Cc1ccc(OCc2cccc(C(=O)Nc3cnn(COc4cccc(Cl)c4)c3)c2)c([N+](=O)[O-])c1.

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

The InChIKey is MRQKPBIVNNVRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O5/c1-17-8-9-24(23(10-17)30(32)33)34-15-18-4-2-5-19(11-18)25(31)28-21-13-27-29(14-21)16-35-22-7-3-6-20(26)12-22/h2-14H,15-16H2,1H3,(H,28,31).

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

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide has a molecular weight of 492.92 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19408602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).