N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide

C20H30N4O3 — CID 19562491

IUPACN-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCCC(NC(=O)C(C)Cn1cc([N+](=O)[O-])cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30N4O3/c1-3-18(20-7-14-4-15(8-20)6-16(5-14)9-20)22-19(25)13(2)11-23-12-17(10-21-23)24(26)27/h10,12-16,18H,3-9,11H2,1-2H3,(H,22,25)
InChIKeyXDXMJLFGHQAOSK-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.54
Rot. Bonds7

About N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide

N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19562491) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID19562491
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC NameN-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCCC(NC(=O)C(C)Cn1cc([N+](=O)[O-])cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30N4O3/c1-3-18(20-7-14-4-15(8-20)6-16(5-14)9-20)22-19(25)13(2)11-23-12-17(10-21-23)24(26)27/h10,12-16,18H,3-9,11H2,1-2H3,(H,22,25)
InChIKeyXDXMJLFGHQAOSK-UHFFFAOYSA-N
XLogP3.54
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.54
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-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533100
4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride
CID 19562474
1-[1-[1-(1-adamantyl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504980
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-pyrazol-1-ylpropyl)propanamide
CID 19564188
2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392
N-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
CID 40726749
N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516008
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 19564176
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562469
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
N-[1-(1-adamantyl)propyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479577

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (CID 19562491) is N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is CCC(NC(=O)C(C)Cn1cc([N+](=O)[O-])cn1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is XDXMJLFGHQAOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-3-18(20-7-14-4-15(8-20)6-16(5-14)9-20)22-19(25)13(2)11-23-12-17(10-21-23)24(26)27/h10,12-16,18H,3-9,11H2,1-2H3,(H,22,25).
What are the key properties of N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 374.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19562491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).