1-(4-nitropyrazol-1-yl)ethanone

C5H5N3O3 — CID 12736606

IUPAC1-(4-nitropyrazol-1-yl)ethanone
SMILESCC(=O)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C5H5N3O3/c1-4(9)7-3-5(2-6-7)8(10)11/h2-3H,1H3
InChIKeyWGUYPNFLQGNKIM-UHFFFAOYSA-N
MW155.11 g/mol
LogP0.45
Rot. Bonds1

About 1-(4-nitropyrazol-1-yl)ethanone

1-(4-nitropyrazol-1-yl)ethanone (PubChem CID 12736606) has the molecular formula C5H5N3O3 and a molecular weight of 155.11 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)ethanone
PubChem CID12736606
Molecular FormulaC5H5N3O3
Molecular Weight155.11 g/mol
Exact Mass155.03
IUPAC Name1-(4-nitropyrazol-1-yl)ethanone
SMILESCC(=O)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C5H5N3O3/c1-4(9)7-3-5(2-6-7)8(10)11/h2-3H,1H3
InChIKeyWGUYPNFLQGNKIM-UHFFFAOYSA-N
XLogP0.45
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 50.45
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-nitropyrazol-1-yl)ethanone (CID 12736606) is 1-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)ethanone is CC(=O)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is WGUYPNFLQGNKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O3/c1-4(9)7-3-5(2-6-7)8(10)11/h2-3H,1H3.
What are the key properties of 1-(4-nitropyrazol-1-yl)ethanone?
1-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 155.11 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 12736606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).