N-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide

C17H24N4O3 — CID 4769410

IUPACN-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4O3/c22-16(2-4-20-3-1-15(19-20)21(23)24)18-11-17-8-12-5-13(9-17)7-14(6-12)10-17/h1,3,12-14H,2,4-11H2,(H,18,22)
InChIKeyFOLHGXYSXMYIKB-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.51
Rot. Bonds6

About N-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide

N-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 4769410) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID4769410
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC NameN-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4O3/c22-16(2-4-20-3-1-15(19-20)21(23)24)18-11-17-8-12-5-13(9-17)7-14(6-12)10-17/h1,3,12-14H,2,4-11H2,(H,18,22)
InChIKeyFOLHGXYSXMYIKB-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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Related Compounds

N-[3-[(1-methylpyrazol-3-yl)amino]-3-oxopropyl]adamantane-1-carboxamide
CID 35966346
N-[1-(1-Adamantyl)-1H-pyrazol-3-YL]-3-(3-nitro-1H-pyrazol-1-YL)propanamide
CID 4768986
N-cyclohexyl-3-(3-nitro-1H-pyrazol-1-yl)propanamide
CID 4770765
3-(3-nitro-1H-pyrazol-1-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 4772218
N-(2-adamantanylethyl)-2-(3-nitropyrazolyl)acetamide
CID 5306181
N~1~-(1-Adamantylmethyl)-3-(4-chloro-3-nitro-1H-pyrazol-1-YL)propanamide
CID 4768799
N-(adamantanylmethyl)-3-(4-nitropyrazolyl)propanamide
CID 4769078
N~1~-(2-Adamantyl)-3-(4-chloro-3-nitro-1H-pyrazol-1-YL)propanamide
CID 4769225
N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-3-(3-nitro-1H-pyrazol-1-yl)propanamide
CID 4770496
N~1~-[1-(1-Adamantyl)propyl]-3-(4-chloro-3-nitro-1H-pyrazol-1-YL)propanamide
CID 4771868
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 19332316
N-(1-adamantyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521490

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide (CID 4769410) is N-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide is O=C(CCn1ccc([N+](=O)[O-])n1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is FOLHGXYSXMYIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c22-16(2-4-20-3-1-15(19-20)21(23)24)18-11-17-8-12-5-13(9-17)7-14(6-12)10-17/h1,3,12-14H,2,4-11H2,(H,18,22).
What are the key properties of N-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide?
N-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide 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-(1-adamantylmethyl)-3-(3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4769410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).