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

C21H19BrN6O5 — CID 19465285

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

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19465285) has the molecular formula C21H19BrN6O5 and a molecular weight of 515.32 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19465285
• Molecular Formula: C21H19BrN6O5
• Molecular Weight: 515.32 g/mol
• Exact Mass: 514.06
• IUPAC Name: 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: CCc1ccc(OCn2cc(NC(=O)c3ccc(Cn4cc(Br)c([N+](=O)[O-])n4)o3)cn2)cc1
• InChI: InChI=1S/C21H19BrN6O5/c1-2-14-3-5-16(6-4-14)32-13-27-10-15(9-23-27)24-21(29)19-8-7-17(33-19)11-26-12-18(22)20(25-26)28(30)31/h3-10,12H,2,11,13H2,1H3,(H,24,29)
• InChIKey: NKJGENWXWUESQR-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 130.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.32
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19465285) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide is CCc1ccc(OCn2cc(NC(=O)c3ccc(Cn4cc(Br)c([N+](=O)[O-])n4)o3)cn2)cc1.

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

The InChIKey is NKJGENWXWUESQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O5/c1-2-14-3-5-16(6-4-14)32-13-27-10-15(9-23-27)24-21(29)19-8-7-17(33-19)11-26-12-18(22)20(25-26)28(30)31/h3-10,12H,2,11,13H2,1H3,(H,24,29).

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

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 515.32 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19465285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).