5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide

C19H13BrClN7O6S — CID 19465112

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide (PubChem CID 19465112) has the molecular formula C19H13BrClN7O6S and a molecular weight of 582.78 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide
• PubChem CID: 19465112
• Molecular Formula: C19H13BrClN7O6S
• Molecular Weight: 582.78 g/mol
• Exact Mass: 580.95
• IUPAC Name: 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
• InChI: InChI=1S/C19H13BrClN7O6S/c20-14-10-27(25-18(14)28(30)31)9-12-3-6-15(34-12)19(29)22-11-1-4-13(5-2-11)35(32,33)26-17-8-7-16(21)23-24-17/h1-8,10H,9H2,(H,22,29)(H,24,26)
• InChIKey: JXTQUXLVPCXVFZ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 175.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.78
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
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-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide (CID 19465112) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1.

What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide?

The InChIKey is JXTQUXLVPCXVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClN7O6S/c20-14-10-27(25-18(14)28(30)31)9-12-3-6-15(34-12)19(29)22-11-1-4-13(5-2-11)35(32,33)26-17-8-7-16(21)23-24-17/h1-8,10H,9H2,(H,22,29)(H,24,26).

What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide?

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide has a molecular weight of 582.78 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 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-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 19465112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).