5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione

C11H10N2O3 — CID 15351094

IUPAC5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione
SMILESCOc1ccc(C2=NN(C)C(=O)C2=O)cc1
InChIInChI=1S/C11H10N2O3/c1-13-11(15)10(14)9(12-13)7-3-5-8(16-2)6-4-7/h3-6H,1-2H3
InChIKeyMYLSQVPGFSEFFY-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.44
Rot. Bonds2

About 5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione

5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione (PubChem CID 15351094) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione
PubChem CID15351094
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione
SMILESCOc1ccc(C2=NN(C)C(=O)C2=O)cc1
InChIInChI=1S/C11H10N2O3/c1-13-11(15)10(14)9(12-13)7-3-5-8(16-2)6-4-7/h3-6H,1-2H3
InChIKeyMYLSQVPGFSEFFY-UHFFFAOYSA-N
XLogP0.44
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.44
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-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione?
The IUPAC name of 5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione (CID 15351094) is 5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione?
The canonical SMILES for 5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione is COc1ccc(C2=NN(C)C(=O)C2=O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione?
The InChIKey is MYLSQVPGFSEFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-13-11(15)10(14)9(12-13)7-3-5-8(16-2)6-4-7/h3-6H,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione?
5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione has a molecular weight of 218.21 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-methylpyrazole-3,4-dione is sourced from PubChem (CID 15351094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).