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

C27H30BrN7O4 — CID 19404705

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

4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide (PubChem CID 19404705) has the molecular formula C27H30BrN7O4 and a molecular weight of 596.49 g/mol. Its IUPAC name is 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
• PubChem CID: 19404705
• Molecular Formula: C27H30BrN7O4
• Molecular Weight: 596.49 g/mol
• Exact Mass: 595.15
• IUPAC Name: 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
• SMILES: CCn1cc(NC(=O)CC23CC4CC(C2)CC(n2cc(Br)c([N+](=O)[O-])n2)(C4)C3)c(C(=O)Nc2ccccc2)n1
• InChI: InChI=1S/C27H30BrN7O4/c1-2-33-15-21(23(31-33)25(37)29-19-6-4-3-5-7-19)30-22(36)13-26-9-17-8-18(10-26)12-27(11-17,16-26)34-14-20(28)24(32-34)35(38)39/h3-7,14-15,17-18H,2,8-13,16H2,1H3,(H,29,37)(H,30,36)
• InChIKey: SIYSMUNCDUMAMY-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 136.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.49
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
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 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide?

The IUPAC name of 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide (CID 19404705) is 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide.

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

The canonical SMILES for 4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide is CCn1cc(NC(=O)CC23CC4CC(C2)CC(n2cc(Br)c([N+](=O)[O-])n2)(C4)C3)c(C(=O)Nc2ccccc2)n1.

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

The InChIKey is SIYSMUNCDUMAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN7O4/c1-2-33-15-21(23(31-33)25(37)29-19-6-4-3-5-7-19)30-22(36)13-26-9-17-8-18(10-26)12-27(11-17,16-26)34-14-20(28)24(32-34)35(38)39/h3-7,14-15,17-18H,2,8-13,16H2,1H3,(H,29,37)(H,30,36).

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

4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide has a molecular weight of 596.49 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 19404705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).