1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

C26H24N4O5 — CID 19272854

About 1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19272854) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
• PubChem CID: 19272854
• Molecular Formula: C26H24N4O5
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.17
• IUPAC Name: 1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
• SMILES: Cc1cccc(Oc2cc(NC(=O)c3ccn(COc4cc(C)ccc4C)n3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C26H24N4O5/c1-17-5-4-6-22(11-17)35-23-14-20(13-21(15-23)30(32)33)27-26(31)24-9-10-29(28-24)16-34-25-12-18(2)7-8-19(25)3/h4-15H,16H2,1-3H3,(H,27,31)
• InChIKey: XXCTVRFOLIBTCU-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	5.80
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 1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (CID 19272854) is 1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is Cc1cccc(Oc2cc(NC(=O)c3ccn(COc4cc(C)ccc4C)n3)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The InChIKey is XXCTVRFOLIBTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-17-5-4-6-22(11-17)35-23-14-20(13-21(15-23)30(32)33)27-26(31)24-9-10-29(28-24)16-34-25-12-18(2)7-8-19(25)3/h4-15H,16H2,1-3H3,(H,27,31).

What are the key properties of 1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19272854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).