diethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate

C25H22N2O7 — CID 71740100

IUPACdiethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3cc(OC)ccc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C25H22N2O7/c1-4-32-24(29)20-21(18-14-15-13-17(31-3)11-12-19(15)34-23(18)28)26-27(16-9-7-6-8-10-16)22(20)25(30)33-5-2/h6-14H,4-5H2,1-3H3
InChIKeyMMGNJFNHOGBLLB-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.01
Rot. Bonds7

About diethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate

diethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 71740100) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is diethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID71740100
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Namediethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3cc(OC)ccc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C25H22N2O7/c1-4-32-24(29)20-21(18-14-15-13-17(31-3)11-12-19(15)34-23(18)28)26-27(16-9-7-6-8-10-16)22(20)25(30)33-5-2/h6-14H,4-5H2,1-3H3
InChIKeyMMGNJFNHOGBLLB-UHFFFAOYSA-N
XLogP4.01
TPSA109.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate (CID 71740100) is diethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate is CCOC(=O)c1c(-c2cc3cc(OC)ccc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is MMGNJFNHOGBLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-4-32-24(29)20-21(18-14-15-13-17(31-3)11-12-19(15)34-23(18)28)26-27(16-9-7-6-8-10-16)22(20)25(30)33-5-2/h6-14H,4-5H2,1-3H3.
What are the key properties of diethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate?
diethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 462.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(6-methoxy-2-oxochromen-3-yl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 71740100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).