N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide

C16H22N4O3 — CID 19516008

IUPACN-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22N4O3/c21-15(9-19-8-14(7-18-19)20(22)23)17-10-16-4-11-1-12(5-16)3-13(2-11)6-16/h7-8,11-13H,1-6,9-10H2,(H,17,21)
InChIKeyHFBKIUOWFYVBHL-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.12
Rot. Bonds5

About N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide

N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 19516008) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID19516008
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC NameN-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22N4O3/c21-15(9-19-8-14(7-18-19)20(22)23)17-10-16-4-11-1-12(5-16)3-13(2-11)6-16/h7-8,11-13H,1-6,9-10H2,(H,17,21)
InChIKeyHFBKIUOWFYVBHL-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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Related Compounds

1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544470
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide
CID 122152441
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166
N-(1-adamantylmethyl)-2-(4-nitrophenoxy)acetamide
CID 7502123
N-(1-adamantylmethyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558140
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
N-(4-hydroxycyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 43417279
2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485553
cis-(1S,3R)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676054
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 3415934

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide (CID 19516008) is N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is HFBKIUOWFYVBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c21-15(9-19-8-14(7-18-19)20(22)23)17-10-16-4-11-1-12(5-16)3-13(2-11)6-16/h7-8,11-13H,1-6,9-10H2,(H,17,21).
What are the key properties of N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide?
N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide 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-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19516008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).