N-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide

C12H20N4O4 — CID 103899727

IUPACN-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide
SMILESCC(C)(CCCO)CNC(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H20N4O4/c1-12(2,4-3-5-17)9-13-11(18)8-15-7-10(6-14-15)16(19)20/h6-7,17H,3-5,8-9H2,1-2H3,(H,13,18)
InChIKeyWCKAFGRDZXTFFD-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.71
Rot. Bonds8

About N-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide

N-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 103899727) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID103899727
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC NameN-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide
SMILESCC(C)(CCCO)CNC(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H20N4O4/c1-12(2,4-3-5-17)9-13-11(18)8-15-7-10(6-14-15)16(19)20/h6-7,17H,3-5,8-9H2,1-2H3,(H,13,18)
InChIKeyWCKAFGRDZXTFFD-UHFFFAOYSA-N
XLogP0.71
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-hydroxy-2-methylbutyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 65110193
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
N-[(2-methylpropan-2-yl)oxy]-2-(4-nitropyrazol-1-yl)acetamide
CID 82726511
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid
CID 120697013
N-hexyl-2-(4-nitropyrazol-1-yl)acetamide
CID 17088517
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166
(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 54990888
diethyl-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]azanium
CID 7343395
2-(4-chloropyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281846
N-[2-(methylamino)propyl]-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120829486
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide (CID 103899727) is N-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide is CC(C)(CCCO)CNC(=O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is WCKAFGRDZXTFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-12(2,4-3-5-17)9-13-11(18)8-15-7-10(6-14-15)16(19)20/h6-7,17H,3-5,8-9H2,1-2H3,(H,13,18).
What are the key properties of N-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide?
N-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 284.32 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2,2-dimethylpentyl)-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 103899727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).