5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide

C22H16BrN5O8 — CID 19465272

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19465272) has the molecular formula C22H16BrN5O8 and a molecular weight of 558.30 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 19465272
• Molecular Formula: C22H16BrN5O8
• Molecular Weight: 558.30 g/mol
• Exact Mass: 557.02
• IUPAC Name: 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
• SMILES: COc1ccccc1Oc1cc(NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H16BrN5O8/c1-34-18-4-2-3-5-19(18)36-16-9-13(8-14(10-16)27(30)31)24-22(29)20-7-6-15(35-20)11-26-12-17(23)21(25-26)28(32)33/h2-10,12H,11H2,1H3,(H,24,29)
• InChIKey: RZHBHPGIQHEWFM-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 164.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.30
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19465272) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide is COc1ccccc1Oc1cc(NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)cc([N+](=O)[O-])c1.

What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The InChIKey is RZHBHPGIQHEWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN5O8/c1-34-18-4-2-3-5-19(18)36-16-9-13(8-14(10-16)27(30)31)24-22(29)20-7-6-15(35-20)11-26-12-17(23)21(25-26)28(32)33/h2-10,12H,11H2,1H3,(H,24,29).

What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 558.30 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19465272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).