N-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide

C16H22N4O3 — CID 4768530

IUPACN-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22N4O3/c21-15(17-1-2-19-10-14(9-18-19)20(22)23)16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,1-8H2,(H,17,21)
InChIKeyHZPZEXVGBVIBFM-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.12
Rot. Bonds5

About N-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide

N-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide (PubChem CID 4768530) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
PubChem CID4768530
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC NameN-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22N4O3/c21-15(17-1-2-19-10-14(9-18-19)20(22)23)16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,1-8H2,(H,17,21)
InChIKeyHZPZEXVGBVIBFM-UHFFFAOYSA-N
XLogP2.12
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.12
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-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide (CID 4768530) is N-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide is O=C(NCCn1cc([N+](=O)[O-])cn1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The InChIKey is HZPZEXVGBVIBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c21-15(17-1-2-19-10-14(9-18-19)20(22)23)16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,1-8H2,(H,17,21).
What are the key properties of N-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
N-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 4768530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).