2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide

C21H27BrN6O3 — CID 19332316

IUPAC2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCCn1cccn1
InChIInChI=1S/C21H27BrN6O3/c22-17-13-27(25-19(17)28(30)31)21-10-15-7-16(11-21)9-20(8-15,14-21)12-18(29)23-3-1-5-26-6-2-4-24-26/h2,4,6,13,15-16H,1,3,5,7-12,14H2,(H,23,29)
InChIKeyLGSSBVQBYNOGGO-UHFFFAOYSA-N
MW491.39 g/mol
LogP3.64
Rot. Bonds8

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

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide (PubChem CID 19332316) has the molecular formula C21H27BrN6O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide
PubChem CID19332316
Molecular FormulaC21H27BrN6O3
Molecular Weight491.39 g/mol
Exact Mass490.13
IUPAC Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCCn1cccn1
InChIInChI=1S/C21H27BrN6O3/c22-17-13-27(25-19(17)28(30)31)21-10-15-7-16(11-21)9-20(8-15,14-21)12-18(29)23-3-1-5-26-6-2-4-24-26/h2,4,6,13,15-16H,1,3,5,7-12,14H2,(H,23,29)
InChIKeyLGSSBVQBYNOGGO-UHFFFAOYSA-N
XLogP3.64
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 53.64
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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Related Compounds

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19295706
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19297808
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19340773
N-[1-(1-Adamantyl)-1H-pyrazol-3-YL]-3-(3-nitro-1H-pyrazol-1-YL)propanamide
CID 4768986
N-(adamantanylmethyl)-3-(3-nitropyrazolyl)propanamide
CID 4769410
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 19282250
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide
CID 19282834
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19282835
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19282836
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
CID 19283135
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19283136
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
CID 19283437

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide (CID 19332316) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide is O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCCn1cccn1.
What is the InChIKey of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide?
The InChIKey is LGSSBVQBYNOGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN6O3/c22-17-13-27(25-19(17)28(30)31)21-10-15-7-16(11-21)9-20(8-15,14-21)12-18(29)23-3-1-5-26-6-2-4-24-26/h2,4,6,13,15-16H,1,3,5,7-12,14H2,(H,23,29).
What are the key properties of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide?
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide has a molecular weight of 491.39 g/mol, XLogP of 3.64, 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-pyrazol-1-ylpropyl)acetamide is sourced from PubChem (CID 19332316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).