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

C18H26N4O3 — CID 19283022

IUPAC2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26N4O3/c1-12-4-16(22(24)25)20-21(12)3-2-19-17(23)11-18-8-13-5-14(9-18)7-15(6-13)10-18/h4,13-15H,2-3,5-11H2,1H3,(H,19,23)
InChIKeyXEFQBSIDVUKAHW-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.82
Rot. Bonds6

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

2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide (PubChem CID 19283022) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
PubChem CID19283022
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26N4O3/c1-12-4-16(22(24)25)20-21(12)3-2-19-17(23)11-18-8-13-5-14(9-18)7-15(6-13)10-18/h4,13-15H,2-3,5-11H2,1H3,(H,19,23)
InChIKeyXEFQBSIDVUKAHW-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 2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide (CID 19283022) is 2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide is Cc1cc([N+](=O)[O-])nn1CCNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide?
The InChIKey is XEFQBSIDVUKAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-12-4-16(22(24)25)20-21(12)3-2-19-17(23)11-18-8-13-5-14(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 2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide?
2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]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 2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 19283022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).