1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

C25H20BrClN4O5 — CID 19274505

About 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19274505) has the molecular formula C25H20BrClN4O5 and a molecular weight of 571.82 g/mol. Its IUPAC name is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
• PubChem CID: 19274505
• Molecular Formula: C25H20BrClN4O5
• Molecular Weight: 571.82 g/mol
• Exact Mass: 570.03
• IUPAC Name: 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
• SMILES: Cc1ccc(C)c(Oc2cc(NC(=O)c3ccn(COc4ccc(Cl)cc4Br)n3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C25H20BrClN4O5/c1-15-3-4-16(2)24(9-15)36-20-12-18(11-19(13-20)31(33)34)28-25(32)22-7-8-30(29-22)14-35-23-6-5-17(27)10-21(23)26/h3-13H,14H2,1-2H3,(H,28,32)
• InChIKey: CVIDQGZCAMJKIR-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.82
LogP ≤ 5	6.91
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-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (CID 19274505) is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is Cc1ccc(C)c(Oc2cc(NC(=O)c3ccn(COc4ccc(Cl)cc4Br)n3)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The InChIKey is CVIDQGZCAMJKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClN4O5/c1-15-3-4-16(2)24(9-15)36-20-12-18(11-19(13-20)31(33)34)28-25(32)22-7-8-30(29-22)14-35-23-6-5-17(27)10-21(23)26/h3-13H,14H2,1-2H3,(H,28,32).

What are the key properties of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 571.82 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).