diethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate

C28H22N2O6 — CID 71740355

IUPACdiethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3c(ccc4ccccc43)oc2=O)nn(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C28H22N2O6/c1-3-34-27(32)23-24(29-30(18-11-6-5-7-12-18)25(23)28(33)35-4-2)21-16-20-19-13-9-8-10-17(19)14-15-22(20)36-26(21)31/h5-16H,3-4H2,1-2H3
InChIKeyZAVWYRMLDAPTKR-UHFFFAOYSA-N
MW482.49 g/mol
LogP5.15
Rot. Bonds6

About diethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate

diethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 71740355) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is diethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID71740355
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Namediethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3c(ccc4ccccc43)oc2=O)nn(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C28H22N2O6/c1-3-34-27(32)23-24(29-30(18-11-6-5-7-12-18)25(23)28(33)35-4-2)21-16-20-19-13-9-8-10-17(19)14-15-22(20)36-26(21)31/h5-16H,3-4H2,1-2H3
InChIKeyZAVWYRMLDAPTKR-UHFFFAOYSA-N
XLogP5.15
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate (CID 71740355) is diethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate is CCOC(=O)c1c(-c2cc3c(ccc4ccccc43)oc2=O)nn(-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is ZAVWYRMLDAPTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O6/c1-3-34-27(32)23-24(29-30(18-11-6-5-7-12-18)25(23)28(33)35-4-2)21-16-20-19-13-9-8-10-17(19)14-15-22(20)36-26(21)31/h5-16H,3-4H2,1-2H3.
What are the key properties of diethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate?
diethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 482.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(3-oxobenzo[f]chromen-2-yl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 71740355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).