N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide

C25H20Cl2N4O4 — CID 19339553

About N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide

N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide (PubChem CID 19339553) has the molecular formula C25H20Cl2N4O4 and a molecular weight of 511.37 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide
• PubChem CID: 19339553
• Molecular Formula: C25H20Cl2N4O4
• Molecular Weight: 511.37 g/mol
• Exact Mass: 510.09
• IUPAC Name: N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide
• SMILES: Cc1cc(NC(=O)c2cccc(COc3ccc([N+](=O)[O-])cc3)c2)nn1Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H20Cl2N4O4/c1-16-12-24(29-30(16)14-21-22(26)6-3-7-23(21)27)28-25(32)18-5-2-4-17(13-18)15-35-20-10-8-19(9-11-20)31(33)34/h2-13H,14-15H2,1H3,(H,28,29,32)
• InChIKey: VXPVRHHDJIPXCG-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	6.29
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-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide?

The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide (CID 19339553) is N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide.

What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide?

The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide is Cc1cc(NC(=O)c2cccc(COc3ccc([N+](=O)[O-])cc3)c2)nn1Cc1c(Cl)cccc1Cl.

What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide?

The InChIKey is VXPVRHHDJIPXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O4/c1-16-12-24(29-30(16)14-21-22(26)6-3-7-23(21)27)28-25(32)18-5-2-4-17(13-18)15-35-20-10-8-19(9-11-20)31(33)34/h2-13H,14-15H2,1H3,(H,28,29,32).

What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide?

N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide has a molecular weight of 511.37 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19339553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).