N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide

C11H18N4O4 — CID 55082351

IUPACN-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCCC(CC)(CO)NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H18N4O4/c1-3-11(4-2,8-16)12-10(17)7-14-6-5-9(13-14)15(18)19/h5-6,16H,3-4,7-8H2,1-2H3,(H,12,17)
InChIKeyUFIJJVZNNFQGPT-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.46
Rot. Bonds7

About N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide

N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 55082351) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID55082351
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC NameN-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESCCC(CC)(CO)NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H18N4O4/c1-3-11(4-2,8-16)12-10(17)7-14-6-5-9(13-14)15(18)19/h5-6,16H,3-4,7-8H2,1-2H3,(H,12,17)
InChIKeyUFIJJVZNNFQGPT-UHFFFAOYSA-N
XLogP0.46
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.46
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-ethyl-2-hydroxybutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 65114080
N-(1-hydroxypentan-3-yl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115767353
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
CID 47415830
N-[1-(hydroxymethyl)cyclobutyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 115878161
N-cyclopropyl-2-(3-nitropyrazol-1-yl)acetamide
CID 19521509
N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521512
3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 66003089
N-(2-hydroxy-3-methylbutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115744501
N-(2-hydroxycyclohexyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 62359969
2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 113415838
N-[(2R)-2-(ethylamino)propyl]-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120652830

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide (CID 55082351) is N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide is CCC(CC)(CO)NC(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is UFIJJVZNNFQGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-3-11(4-2,8-16)12-10(17)7-14-6-5-9(13-14)15(18)19/h5-6,16H,3-4,7-8H2,1-2H3,(H,12,17).
What are the key properties of N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 270.29 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 55082351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).