N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide

C23H19BrN4O6 — CID 19408810

About N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19408810) has the molecular formula C23H19BrN4O6 and a molecular weight of 527.33 g/mol. Its IUPAC name is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19408810
• Molecular Formula: C23H19BrN4O6
• Molecular Weight: 527.33 g/mol
• Exact Mass: 526.05
• IUPAC Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3cnn(COc4ccc(Br)cc4)c3)o2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H19BrN4O6/c1-15-10-19(6-8-21(15)28(30)31)32-13-20-7-9-22(34-20)23(29)26-17-11-25-27(12-17)14-33-18-4-2-16(24)3-5-18/h2-12H,13-14H2,1H3,(H,26,29)
• InChIKey: PDWLPRMQYRQHIC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 121.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.33
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19408810) is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3cnn(COc4ccc(Br)cc4)c3)o2)ccc1[N+](=O)[O-].

What is the InChIKey of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

The InChIKey is PDWLPRMQYRQHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O6/c1-15-10-19(6-8-21(15)28(30)31)32-13-20-7-9-22(34-20)23(29)26-17-11-25-27(12-17)14-33-18-4-2-16(24)3-5-18/h2-12H,13-14H2,1H3,(H,26,29).

What are the key properties of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 527.33 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19408810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).