2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide

C21H26BrClN6O3 — CID 19330311

IUPAC2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCCn1cc(Cl)cn1
InChIInChI=1S/C21H26BrClN6O3/c22-17-12-28(26-19(17)29(31)32)21-7-14-4-15(8-21)6-20(5-14,13-21)9-18(30)24-2-1-3-27-11-16(23)10-25-27/h10-12,14-15H,1-9,13H2,(H,24,30)
InChIKeyQLZYYSKBMKQWSJ-UHFFFAOYSA-N
MW525.84 g/mol
LogP4.30
Rot. Bonds8

About 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide (PubChem CID 19330311) has the molecular formula C21H26BrClN6O3 and a molecular weight of 525.84 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
PubChem CID19330311
Molecular FormulaC21H26BrClN6O3
Molecular Weight525.84 g/mol
Exact Mass524.09
IUPAC Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCCn1cc(Cl)cn1
InChIInChI=1S/C21H26BrClN6O3/c22-17-12-28(26-19(17)29(31)32)21-7-14-4-15(8-21)6-20(5-14,13-21)9-18(30)24-2-1-3-27-11-16(23)10-25-27/h10-12,14-15H,1-9,13H2,(H,24,30)
InChIKeyQLZYYSKBMKQWSJ-UHFFFAOYSA-N
XLogP4.30
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.84
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide (CID 19330311) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide is O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCCn1cc(Cl)cn1.
What is the InChIKey of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
The InChIKey is QLZYYSKBMKQWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrClN6O3/c22-17-12-28(26-19(17)29(31)32)21-7-14-4-15(8-21)6-20(5-14,13-21)9-18(30)24-2-1-3-27-11-16(23)10-25-27/h10-12,14-15H,1-9,13H2,(H,24,30).
What are the key properties of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide has a molecular weight of 525.84 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 19330311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).