5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(4-butan-2-ylphenyl)propyl]furan-2-carboxamide

C22H25BrN4O4 — CID 19465138

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(4-butan-2-ylphenyl)propyl]furan-2-carboxamide

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(4-butan-2-ylphenyl)propyl]furan-2-carboxamide (PubChem CID 19465138) has the molecular formula C22H25BrN4O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(4-butan-2-ylphenyl)propyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(4-butan-2-ylphenyl)propyl]furan-2-carboxamide
• PubChem CID: 19465138
• Molecular Formula: C22H25BrN4O4
• Molecular Weight: 489.37 g/mol
• Exact Mass: 488.11
• IUPAC Name: 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(4-butan-2-ylphenyl)propyl]furan-2-carboxamide
• SMILES: CCC(C)c1ccc(C(CC)NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)cc1
• InChI: InChI=1S/C22H25BrN4O4/c1-4-14(3)15-6-8-16(9-7-15)19(5-2)24-22(28)20-11-10-17(31-20)12-26-13-18(23)21(25-26)27(29)30/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,24,28)
• InChIKey: ZRNGDMOPGXXCEB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 103.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.37
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[1-(4-butan-2-ylphenyl)propyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(4-butan-2-ylphenyl)propyl]furan-2-carboxamide (CID 19465138) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(4-butan-2-ylphenyl)propyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(4-butan-2-ylphenyl)propyl]furan-2-carboxamide is CCC(C)c1ccc(C(CC)NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)cc1.

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

The InChIKey is ZRNGDMOPGXXCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4/c1-4-14(3)15-6-8-16(9-7-15)19(5-2)24-22(28)20-11-10-17(31-20)12-26-13-18(23)21(25-26)27(29)30/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,24,28).

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

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(4-butan-2-ylphenyl)propyl]furan-2-carboxamide has a molecular weight of 489.37 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(4-butan-2-ylphenyl)propyl]furan-2-carboxamide is sourced from PubChem (CID 19465138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).