N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide

C11H16N4O5 — CID 104630428

IUPACN-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NC1(CO)CCOCC1
InChIInChI=1S/C11H16N4O5/c16-8-11(1-3-20-4-2-11)13-10(17)7-14-6-9(5-12-14)15(18)19/h5-6,16H,1-4,7-8H2,(H,13,17)
InChIKeyALKPRACDFMKDGW-UHFFFAOYSA-N
MW284.27 g/mol
LogP-0.55
Rot. Bonds5

About N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide

N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 104630428) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID104630428
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC NameN-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NC1(CO)CCOCC1
InChIInChI=1S/C11H16N4O5/c16-8-11(1-3-20-4-2-11)13-10(17)7-14-6-9(5-12-14)15(18)19/h5-6,16H,1-4,7-8H2,(H,13,17)
InChIKeyALKPRACDFMKDGW-UHFFFAOYSA-N
XLogP-0.55
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 62527735
N-(2-morpholin-4-ylethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516114
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
2-(3-aminopyrazol-1-yl)-N-[4-(hydroxymethyl)oxan-4-yl]acetamide
CID 114169959
[3-[(4-nitropyrazol-1-yl)methyl]oxetan-3-yl]methanol
CID 66765542
N-(1,2-dimethylcyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 122152287
1-[[[2-(4-nitropyrazol-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544470
(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 54990888
3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 43357618
2-(4-aminopyrazol-1-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 55081558
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]adamantane-2-carboxamide
CID 122152441
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide (CID 104630428) is N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)NC1(CO)CCOCC1.
What is the InChIKey of N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is ALKPRACDFMKDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c16-8-11(1-3-20-4-2-11)13-10(17)7-14-6-9(5-12-14)15(18)19/h5-6,16H,1-4,7-8H2,(H,13,17).
What are the key properties of N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 284.27 g/mol, XLogP of -0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 104630428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).