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

C26H30BrN7O5 — CID 19400272

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

4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 19400272) has the molecular formula C26H30BrN7O5 and a molecular weight of 600.47 g/mol. Its IUPAC name is 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
• PubChem CID: 19400272
• Molecular Formula: C26H30BrN7O5
• Molecular Weight: 600.47 g/mol
• Exact Mass: 599.15
• IUPAC Name: 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
• SMILES: CCn1cc(NC(=O)CC23CC4CC(C2)CC(n2cc(Br)c([N+](=O)[O-])n2)(C4)C3)c(C(=O)NCc2ccco2)n1
• InChI: InChI=1S/C26H30BrN7O5/c1-2-32-14-20(22(30-32)24(36)28-12-18-4-3-5-39-18)29-21(35)11-25-7-16-6-17(8-25)10-26(9-16,15-25)33-13-19(27)23(31-33)34(37)38/h3-5,13-14,16-17H,2,6-12,15H2,1H3,(H,28,36)(H,29,35)
• InChIKey: HJMHWTBCZWPIHM-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 150.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.47
LogP ≤ 5	4.62
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]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

The IUPAC name of 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide (CID 19400272) is 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide.

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

The canonical SMILES for 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide is CCn1cc(NC(=O)CC23CC4CC(C2)CC(n2cc(Br)c([N+](=O)[O-])n2)(C4)C3)c(C(=O)NCc2ccco2)n1.

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

The InChIKey is HJMHWTBCZWPIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN7O5/c1-2-32-14-20(22(30-32)24(36)28-12-18-4-3-5-39-18)29-21(35)11-25-7-16-6-17(8-25)10-26(9-16,15-25)33-13-19(27)23(31-33)34(37)38/h3-5,13-14,16-17H,2,6-12,15H2,1H3,(H,28,36)(H,29,35).

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

4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 600.47 g/mol, XLogP of 4.62, 9 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]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19400272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).