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

C18H26N4O3 — CID 5306182

IUPACN-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26N4O3/c1-12-4-16(22(24)25)20-21(12)11-17(23)19-3-2-18-8-13-5-14(9-18)7-15(6-13)10-18/h4,13-15H,2-3,5-11H2,1H3,(H,19,23)
InChIKeyNLOAYUXHQPCAHU-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.82
Rot. Bonds6

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

N-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 5306182) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID5306182
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26N4O3/c1-12-4-16(22(24)25)20-21(12)11-17(23)19-3-2-18-8-13-5-14(9-18)7-15(6-13)10-18/h4,13-15H,2-3,5-11H2,1H3,(H,19,23)
InChIKeyNLOAYUXHQPCAHU-UHFFFAOYSA-N
XLogP2.82
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 5306182) is N-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1cc([N+](=O)[O-])nn1CC(=O)NCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is NLOAYUXHQPCAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-12-4-16(22(24)25)20-21(12)11-17(23)19-3-2-18-8-13-5-14(9-18)7-15(6-13)10-18/h4,13-15H,2-3,5-11H2,1H3,(H,19,23).
What are the key properties of N-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 346.43 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 5306182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).