5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one

C11H11N3O4 — CID 18756442

IUPAC5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCCOc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C11H11N3O4/c1-2-18-10-7-11(15)13(12-10)8-3-5-9(6-4-8)14(16)17/h3-7,12H,2H2,1H3
InChIKeyUTHBRYRUWFRCQW-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.47
Rot. Bonds4

About 5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one

5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 18756442) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID18756442
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCCOc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C11H11N3O4/c1-2-18-10-7-11(15)13(12-10)8-3-5-9(6-4-8)14(16)17/h3-7,12H,2H2,1H3
InChIKeyUTHBRYRUWFRCQW-UHFFFAOYSA-N
XLogP1.47
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
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 5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 18756442) is 5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one is CCOc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is UTHBRYRUWFRCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-2-18-10-7-11(15)13(12-10)8-3-5-9(6-4-8)14(16)17/h3-7,12H,2H2,1H3.
What are the key properties of 5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one?
5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 249.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 18756442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).