1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

C24H19BrN4O5 — CID 19272375

About 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19272375) has the molecular formula C24H19BrN4O5 and a molecular weight of 523.34 g/mol. Its IUPAC name is 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
• PubChem CID: 19272375
• Molecular Formula: C24H19BrN4O5
• Molecular Weight: 523.34 g/mol
• Exact Mass: 522.05
• IUPAC Name: 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
• SMILES: Cc1ccc(Oc2cc(NC(=O)c3ccn(COc4ccc(Br)cc4)n3)cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C24H19BrN4O5/c1-16-2-6-21(7-3-16)34-22-13-18(12-19(14-22)29(31)32)26-24(30)23-10-11-28(27-23)15-33-20-8-4-17(25)5-9-20/h2-14H,15H2,1H3,(H,26,30)
• InChIKey: OUKKVBOFHGKCNN-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.34
LogP ≤ 5	5.94
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-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (CID 19272375) is 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is Cc1ccc(Oc2cc(NC(=O)c3ccn(COc4ccc(Br)cc4)n3)cc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The InChIKey is OUKKVBOFHGKCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O5/c1-16-2-6-21(7-3-16)34-22-13-18(12-19(14-22)29(31)32)26-24(30)23-10-11-28(27-23)15-33-20-8-4-17(25)5-9-20/h2-14H,15H2,1H3,(H,26,30).

What are the key properties of 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 523.34 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19272375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).