5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione

C12H12N2O3 — CID 15351164

IUPAC5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione
SMILESCCOC1=NN(c2ccc(C)cc2)C(=O)C1=O
InChIInChI=1S/C12H12N2O3/c1-3-17-11-10(15)12(16)14(13-11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyZZWPWMCYJIDVML-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.26
Rot. Bonds2

About 5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione

5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione (PubChem CID 15351164) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione.

Molecular Properties

Compound Name5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione
PubChem CID15351164
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione
SMILESCCOC1=NN(c2ccc(C)cc2)C(=O)C1=O
InChIInChI=1S/C12H12N2O3/c1-3-17-11-10(15)12(16)14(13-11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyZZWPWMCYJIDVML-UHFFFAOYSA-N
XLogP1.26
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione?
The IUPAC name of 5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione (CID 15351164) is 5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione.
What is the SMILES notation for 5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione?
The canonical SMILES for 5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione is CCOC1=NN(c2ccc(C)cc2)C(=O)C1=O.
What is the InChIKey of 5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione?
The InChIKey is ZZWPWMCYJIDVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-3-17-11-10(15)12(16)14(13-11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3.
What are the key properties of 5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione?
5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione has a molecular weight of 232.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-(4-methylphenyl)pyrazole-3,4-dione is sourced from PubChem (CID 15351164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).