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

C16H21BrN4O3 — CID 4029914

IUPACN-(1-adamantyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21BrN4O3/c1-9-14(17)15(21(23)24)19-20(9)8-13(22)18-16-5-10-2-11(6-16)4-12(3-10)7-16/h10-12H,2-8H2,1H3,(H,18,22)
InChIKeyGJAIUJYNIRVHEA-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.95
Rot. Bonds4

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

N-(1-adamantyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 4029914) has the molecular formula C16H21BrN4O3 and a molecular weight of 397.27 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID4029914
Molecular FormulaC16H21BrN4O3
Molecular Weight397.27 g/mol
Exact Mass396.08
IUPAC NameN-(1-adamantyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21BrN4O3/c1-9-14(17)15(21(23)24)19-20(9)8-13(22)18-16-5-10-2-11(6-16)4-12(3-10)7-16/h10-12H,2-8H2,1H3,(H,18,22)
InChIKeyGJAIUJYNIRVHEA-UHFFFAOYSA-N
XLogP2.95
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(1-adamantyl)-4-[(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetyl]piperazine
CID 3990619
N-(1-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 4170796
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-cyclohexylacetamide
CID 749068
N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 3345670
N-(bicyclo[2.2.1]hept-2-ylethyl)-2-(4-bromo-5-methyl-3-nitropyrazolyl)acetamid e
CID 4304277
N-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 5306182
N-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 4916181
1-[4-(1-Adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 7319199
N-(1-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521215
N-(2-adamantyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521276
N-[1-(1-adamantyl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521287
N-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19529346

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1-adamantyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 4029914) is N-(1-adamantyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1-adamantyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is GJAIUJYNIRVHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O3/c1-9-14(17)15(21(23)24)19-20(9)8-13(22)18-16-5-10-2-11(6-16)4-12(3-10)7-16/h10-12H,2-8H2,1H3,(H,18,22).
What are the key properties of N-(1-adamantyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
N-(1-adamantyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 397.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4029914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).