2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone

C10H14N4O3 — CID 1256547

IUPAC2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)N1CCCCC1
InChIInChI=1S/C10H14N4O3/c15-10(12-5-2-1-3-6-12)8-13-7-4-9(11-13)14(16)17/h4,7H,1-3,5-6,8H2
InChIKeyTUWWZBFZHUQMAI-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.80
Rot. Bonds3

About 2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone

2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone (PubChem CID 1256547) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
PubChem CID1256547
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)N1CCCCC1
InChIInChI=1S/C10H14N4O3/c15-10(12-5-2-1-3-6-12)8-13-7-4-9(11-13)14(16)17/h4,7H,1-3,5-6,8H2
InChIKeyTUWWZBFZHUQMAI-UHFFFAOYSA-N
XLogP0.80
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.80
H-Bond Donors ≤ 50
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-[(3-nitro-1H-pyrazol-1-yl)acetyl]azepane
CID 1259016
2-(3-nitro-1H-pyrazol-1-yl)acetamide
CID 40176586
1-Acetohydroxamic acid-3-nitropyrazole
CID 146775
[[2-(3-Nitropyrazol-1-yl)acetyl]amino] propanoate
CID 383763
N-methyl-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 176349359
2-(3-Nitropyrazolyl)-1-pyrrolidinylethan-1-one
CID 1508283
1-Morpholin-4-yl-2-(3-nitropyrazolyl)ethan-1-one
CID 1508892
N-(3-methylbutan-2-yl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 53560661
N-(2,2-dimethylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 72023106
2-[[2-(3-Nitropyrazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264630
N-ethyl-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 87024919
N-(2-methylpropyl)-2-(3-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 87025231

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone (CID 1256547) is 2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone is O=C(Cn1ccc([N+](=O)[O-])n1)N1CCCCC1.
What is the InChIKey of 2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone?
The InChIKey is TUWWZBFZHUQMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c15-10(12-5-2-1-3-6-12)8-13-7-4-9(11-13)14(16)17/h4,7H,1-3,5-6,8H2.
What are the key properties of 2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone?
2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone has a molecular weight of 238.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 1256547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).