4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide

C25H28BrN7O5 — CID 19398141

About 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide

4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide (PubChem CID 19398141) has the molecular formula C25H28BrN7O5 and a molecular weight of 586.45 g/mol. Its IUPAC name is 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
• PubChem CID: 19398141
• Molecular Formula: C25H28BrN7O5
• Molecular Weight: 586.45 g/mol
• Exact Mass: 585.13
• IUPAC Name: 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
• SMILES: Cn1ncc(NC(=O)CC23CC4CC(C2)CC(n2cc(Br)c([N+](=O)[O-])n2)(C4)C3)c1C(=O)NCc1ccco1
• InChI: InChI=1S/C25H28BrN7O5/c1-31-21(23(35)27-11-17-3-2-4-38-17)19(12-28-31)29-20(34)10-24-6-15-5-16(7-24)9-25(8-15,14-24)32-13-18(26)22(30-32)33(36)37/h2-4,12-13,15-16H,5-11,14H2,1H3,(H,27,35)(H,29,34)
• InChIKey: WIPBFBZOBAHVHE-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 150.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.45
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
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 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide?

The IUPAC name of 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide (CID 19398141) is 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide.

What is the SMILES notation for 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide?

The canonical SMILES for 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide is Cn1ncc(NC(=O)CC23CC4CC(C2)CC(n2cc(Br)c([N+](=O)[O-])n2)(C4)C3)c1C(=O)NCc1ccco1.

What is the InChIKey of 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide?

The InChIKey is WIPBFBZOBAHVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN7O5/c1-31-21(23(35)27-11-17-3-2-4-38-17)19(12-28-31)29-20(34)10-24-6-15-5-16(7-24)9-25(8-15,14-24)32-13-18(26)22(30-32)33(36)37/h2-4,12-13,15-16H,5-11,14H2,1H3,(H,27,35)(H,29,34).

What are the key properties of 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide?

4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 586.45 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19398141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).