N-(1-adamantylmethyl)-3-(4-nitropyrazol-1-yl)propanamide

C17H24N4O3 — CID 4769078

IUPACN-(1-adamantylmethyl)-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4O3/c22-16(1-2-20-10-15(9-19-20)21(23)24)18-11-17-6-12-3-13(7-17)5-14(4-12)8-17/h9-10,12-14H,1-8,11H2,(H,18,22)
InChIKeyXDAKPEUITRJOOZ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.51
Rot. Bonds6

About N-(1-adamantylmethyl)-3-(4-nitropyrazol-1-yl)propanamide

N-(1-adamantylmethyl)-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 4769078) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID4769078
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC NameN-(1-adamantylmethyl)-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4O3/c22-16(1-2-20-10-15(9-19-20)21(23)24)18-11-17-6-12-3-13(7-17)5-14(4-12)8-17/h9-10,12-14H,1-8,11H2,(H,18,22)
InChIKeyXDAKPEUITRJOOZ-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

1H-Pyrazole-1-acetamide, 4-nitro-N-(2-tricyclo[3.3.1.1(3,7)]dec-1-ylethyl)-
CID 5306180
N-(1-cyclohexylethyl)-4-(4-nitropyrazol-1-yl)butanamide
CID 178068149
N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 4766827
N-[2-(4-Nitro-1H-pyrazol-1-YL)ethyl]-1-adamantanecarboxamide
CID 4768530
2-(1-adamantyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 4768992
N-adamantanyl-3-(4-nitropyrazolyl)propanamide
CID 4769351
N-(adamantanylmethyl)-3-(3-nitropyrazolyl)propanamide
CID 4769410
N-adamantan-2-yl-3-(4-nitropyrazolyl)propanamide
CID 4769493
N-[2-(4-nitro-1H-pyrazol-1-yl)ethyl]cyclohexanecarboxamide
CID 4769602
N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-3-(4-nitro-1H-pyrazol-1-yl)propanamide
CID 4770073
N-cyclohexyl-3-(4-nitro-1H-pyrazol-1-yl)propanamide
CID 4770412
3-(4-nitro-1H-pyrazol-1-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 4771768

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(1-adamantylmethyl)-3-(4-nitropyrazol-1-yl)propanamide (CID 4769078) is N-(1-adamantylmethyl)-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-(4-nitropyrazol-1-yl)propanamide is O=C(CCn1cc([N+](=O)[O-])cn1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is XDAKPEUITRJOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c22-16(1-2-20-10-15(9-19-20)21(23)24)18-11-17-6-12-3-13(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-(1-adamantylmethyl)-3-(4-nitropyrazol-1-yl)propanamide?
N-(1-adamantylmethyl)-3-(4-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-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4769078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).