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

C11H10N2O3 — CID 15351163

IUPAC5-methoxy-2-(4-methylphenyl)pyrazole-3,4-dione
SMILESCOC1=NN(c2ccc(C)cc2)C(=O)C1=O
InChIInChI=1S/C11H10N2O3/c1-7-3-5-8(6-4-7)13-11(15)9(14)10(12-13)16-2/h3-6H,1-2H3
InChIKeyATTFOVKDDOAZQD-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.87
Rot. Bonds1

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

5-methoxy-2-(4-methylphenyl)pyrazole-3,4-dione (PubChem CID 15351163) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 5-methoxy-2-(4-methylphenyl)pyrazole-3,4-dione.

Molecular Properties

Compound Name5-methoxy-2-(4-methylphenyl)pyrazole-3,4-dione
PubChem CID15351163
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name5-methoxy-2-(4-methylphenyl)pyrazole-3,4-dione
SMILESCOC1=NN(c2ccc(C)cc2)C(=O)C1=O
InChIInChI=1S/C11H10N2O3/c1-7-3-5-8(6-4-7)13-11(15)9(14)10(12-13)16-2/h3-6H,1-2H3
InChIKeyATTFOVKDDOAZQD-UHFFFAOYSA-N
XLogP0.87
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.87
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-methoxy-2-(4-methylphenyl)pyrazole-3,4-dione?
The IUPAC name of 5-methoxy-2-(4-methylphenyl)pyrazole-3,4-dione (CID 15351163) is 5-methoxy-2-(4-methylphenyl)pyrazole-3,4-dione.
What is the SMILES notation for 5-methoxy-2-(4-methylphenyl)pyrazole-3,4-dione?
The canonical SMILES for 5-methoxy-2-(4-methylphenyl)pyrazole-3,4-dione is COC1=NN(c2ccc(C)cc2)C(=O)C1=O.
What is the InChIKey of 5-methoxy-2-(4-methylphenyl)pyrazole-3,4-dione?
The InChIKey is ATTFOVKDDOAZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7-3-5-8(6-4-7)13-11(15)9(14)10(12-13)16-2/h3-6H,1-2H3.
What are the key properties of 5-methoxy-2-(4-methylphenyl)pyrazole-3,4-dione?
5-methoxy-2-(4-methylphenyl)pyrazole-3,4-dione has a molecular weight of 218.21 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4-methylphenyl)pyrazole-3,4-dione is sourced from PubChem (CID 15351163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).