N-[2-(1-adamantyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide

C17H24N4O3 — CID 5306180

IUPACN-[2-(1-adamantyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4O3/c22-16(11-20-10-15(9-19-20)21(23)24)18-2-1-17-6-12-3-13(7-17)5-14(4-12)8-17/h9-10,12-14H,1-8,11H2,(H,18,22)
InChIKeyZXLQRASZQKAKEE-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.51
Rot. Bonds6

About N-[2-(1-adamantyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide

N-[2-(1-adamantyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 5306180) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID5306180
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC NameN-[2-(1-adamantyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4O3/c22-16(11-20-10-15(9-19-20)21(23)24)18-2-1-17-6-12-3-13(7-17)5-14(4-12)8-17/h9-10,12-14H,1-8,11H2,(H,18,22)
InChIKeyZXLQRASZQKAKEE-UHFFFAOYSA-N
XLogP2.51
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.51
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-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 5306180) is N-[2-(1-adamantyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)NCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is ZXLQRASZQKAKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c22-16(11-20-10-15(9-19-20)21(23)24)18-2-1-17-6-12-3-13(7-17)5-14(4-12)8-17/h9-10,12-14H,1-8,11H2,(H,18,22).
What are the key properties of N-[2-(1-adamantyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[2-(1-adamantyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 332.40 g/mol, XLogP of 2.51, 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-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 5306180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).