5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide

C17H13Br2ClN4O4 — CID 19448346

About 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide (PubChem CID 19448346) has the molecular formula C17H13Br2ClN4O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide
• PubChem CID: 19448346
• Molecular Formula: C17H13Br2ClN4O4
• Molecular Weight: 532.58 g/mol
• Exact Mass: 529.90
• IUPAC Name: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide
• SMILES: Cc1nn(Cc2ccc(C(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)o2)c(C)c1Cl
• InChI: InChI=1S/C17H13Br2ClN4O4/c1-8-15(20)9(2)23(22-8)7-11-3-4-14(28-11)17(25)21-16-12(18)5-10(24(26)27)6-13(16)19/h3-6H,7H2,1-2H3,(H,21,25)
• InChIKey: JJLNCKPZRUORLW-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 103.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	5.48
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-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide?

The IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide (CID 19448346) is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)o2)c(C)c1Cl.

What is the InChIKey of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide?

The InChIKey is JJLNCKPZRUORLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2ClN4O4/c1-8-15(20)9(2)23(22-8)7-11-3-4-14(28-11)17(25)21-16-12(18)5-10(24(26)27)6-13(16)19/h3-6H,7H2,1-2H3,(H,21,25).

What are the key properties of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide?

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide has a molecular weight of 532.58 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 19448346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).