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

C20H17BrN6O4 — CID 19465212

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

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19465212) has the molecular formula C20H17BrN6O4 and a molecular weight of 485.30 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19465212
• Molecular Formula: C20H17BrN6O4
• Molecular Weight: 485.30 g/mol
• Exact Mass: 484.05
• IUPAC Name: 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: Cc1cccc(Cn2cc(NC(=O)c3ccc(Cn4cc(Br)c([N+](=O)[O-])n4)o3)cn2)c1
• InChI: InChI=1S/C20H17BrN6O4/c1-13-3-2-4-14(7-13)9-25-10-15(8-22-25)23-20(28)18-6-5-16(31-18)11-26-12-17(21)19(24-26)27(29)30/h2-8,10,12H,9,11H2,1H3,(H,23,28)
• InChIKey: YWDRDCVBSMYRPG-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 121.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.30
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19465212) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is Cc1cccc(Cn2cc(NC(=O)c3ccc(Cn4cc(Br)c([N+](=O)[O-])n4)o3)cn2)c1.

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

The InChIKey is YWDRDCVBSMYRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6O4/c1-13-3-2-4-14(7-13)9-25-10-15(8-22-25)23-20(28)18-6-5-16(31-18)11-26-12-17(21)19(24-26)27(29)30/h2-8,10,12H,9,11H2,1H3,(H,23,28).

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

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 485.30 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19465212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).