2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide

C21H26BrN7O5 — CID 19283135

IUPAC2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C21H26BrN7O5/c1-13-4-17(28(31)32)24-26(13)3-2-23-18(30)10-20-6-14-5-15(7-20)9-21(8-14,12-20)27-11-16(22)19(25-27)29(33)34/h4,11,14-15H,2-3,5-10,12H2,1H3,(H,23,30)
InChIKeyBGFUCGXDHVORBI-UHFFFAOYSA-N
MW536.39 g/mol
LogP3.47
Rot. Bonds8

About 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide (PubChem CID 19283135) has the molecular formula C21H26BrN7O5 and a molecular weight of 536.39 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
PubChem CID19283135
Molecular FormulaC21H26BrN7O5
Molecular Weight536.39 g/mol
Exact Mass535.12
IUPAC Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C21H26BrN7O5/c1-13-4-17(28(31)32)24-26(13)3-2-23-18(30)10-20-6-14-5-15(7-20)9-21(8-14,12-20)27-11-16(22)19(25-27)29(33)34/h4,11,14-15H,2-3,5-10,12H2,1H3,(H,23,30)
InChIKeyBGFUCGXDHVORBI-UHFFFAOYSA-N
XLogP3.47
TPSA151.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide (CID 19283135) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide is Cc1cc([N+](=O)[O-])nn1CCNC(=O)CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2.
What is the InChIKey of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide?
The InChIKey is BGFUCGXDHVORBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN7O5/c1-13-4-17(28(31)32)24-26(13)3-2-23-18(30)10-20-6-14-5-15(7-20)9-21(8-14,12-20)27-11-16(22)19(25-27)29(33)34/h4,11,14-15H,2-3,5-10,12H2,1H3,(H,23,30).
What are the key properties of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide?
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide has a molecular weight of 536.39 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 19283135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).