2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one

C11H10N4O6 — CID 27279078

IUPAC2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one
SMILESCCOC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)C1
InChIInChI=1S/C11H10N4O6/c1-2-21-10-6-11(16)13(12-10)8-4-3-7(14(17)18)5-9(8)15(19)20/h3-5H,2,6H2,1H3
InChIKeyJTODFDFLCXJCEH-UHFFFAOYSA-N
MW294.22 g/mol
LogP1.59
Rot. Bonds4

About 2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one

2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one (PubChem CID 27279078) has the molecular formula C11H10N4O6 and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one
PubChem CID27279078
Molecular FormulaC11H10N4O6
Molecular Weight294.22 g/mol
Exact Mass294.06
IUPAC Name2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one
SMILESCCOC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)C1
InChIInChI=1S/C11H10N4O6/c1-2-21-10-6-11(16)13(12-10)8-4-3-7(14(17)18)5-9(8)15(19)20/h3-5H,2,6H2,1H3
InChIKeyJTODFDFLCXJCEH-UHFFFAOYSA-N
XLogP1.59
TPSA128.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one?
The IUPAC name of 2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one (CID 27279078) is 2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one.
What is the SMILES notation for 2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one?
The canonical SMILES for 2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one is CCOC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)C1.
What is the InChIKey of 2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one?
The InChIKey is JTODFDFLCXJCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O6/c1-2-21-10-6-11(16)13(12-10)8-4-3-7(14(17)18)5-9(8)15(19)20/h3-5H,2,6H2,1H3.
What are the key properties of 2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one?
2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one has a molecular weight of 294.22 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one is sourced from PubChem (CID 27279078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).