diethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate

C26H24N2O6 — CID 71739850

IUPACdiethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2ccc(C)c(C)c2)c1C(=O)OCC
InChIInChI=1S/C26H24N2O6/c1-5-32-25(30)21-22(19-14-17-9-7-8-10-20(17)34-24(19)29)27-28(23(21)26(31)33-6-2)18-12-11-15(3)16(4)13-18/h7-14H,5-6H2,1-4H3
InChIKeyTXABRBHPDFXCOV-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.62
Rot. Bonds6

About diethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate

diethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate (PubChem CID 71739850) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is diethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate
PubChem CID71739850
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Namediethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2ccc(C)c(C)c2)c1C(=O)OCC
InChIInChI=1S/C26H24N2O6/c1-5-32-25(30)21-22(19-14-17-9-7-8-10-20(17)34-24(19)29)27-28(23(21)26(31)33-6-2)18-12-11-15(3)16(4)13-18/h7-14H,5-6H2,1-4H3
InChIKeyTXABRBHPDFXCOV-UHFFFAOYSA-N
XLogP4.62
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze diethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate (CID 71739850) is diethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate is CCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2ccc(C)c(C)c2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate?
The InChIKey is TXABRBHPDFXCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-5-32-25(30)21-22(19-14-17-9-7-8-10-20(17)34-24(19)29)27-28(23(21)26(31)33-6-2)18-12-11-15(3)16(4)13-18/h7-14H,5-6H2,1-4H3.
What are the key properties of diethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate?
diethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate has a molecular weight of 460.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(3,4-dimethylphenyl)-3-(2-oxochromen-3-yl)pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 71739850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).