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

C28H21ClN2O6 — CID 71740357

IUPACdiethyl 1-(3-chlorophenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3c(ccc4ccccc43)oc2=O)nn(-c2cccc(Cl)c2)c1C(=O)OCC
InChIInChI=1S/C28H21ClN2O6/c1-3-35-27(33)23-24(30-31(25(23)28(34)36-4-2)18-10-7-9-17(29)14-18)21-15-20-19-11-6-5-8-16(19)12-13-22(20)37-26(21)32/h5-15H,3-4H2,1-2H3
InChIKeyPSWSKWBLPMORHK-UHFFFAOYSA-N
MW516.94 g/mol
LogP5.81
Rot. Bonds6

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

diethyl 1-(3-chlorophenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate (PubChem CID 71740357) has the molecular formula C28H21ClN2O6 and a molecular weight of 516.94 g/mol. Its IUPAC name is diethyl 1-(3-chlorophenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(3-chlorophenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate
PubChem CID71740357
Molecular FormulaC28H21ClN2O6
Molecular Weight516.94 g/mol
Exact Mass516.11
IUPAC Namediethyl 1-(3-chlorophenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3c(ccc4ccccc43)oc2=O)nn(-c2cccc(Cl)c2)c1C(=O)OCC
InChIInChI=1S/C28H21ClN2O6/c1-3-35-27(33)23-24(30-31(25(23)28(34)36-4-2)18-10-7-9-17(29)14-18)21-15-20-19-11-6-5-8-16(19)12-13-22(20)37-26(21)32/h5-15H,3-4H2,1-2H3
InChIKeyPSWSKWBLPMORHK-UHFFFAOYSA-N
XLogP5.81
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.94
LogP ≤ 55.81
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 1-(3-chlorophenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-(3-chlorophenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate (CID 71740357) is diethyl 1-(3-chlorophenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(3-chlorophenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-(3-chlorophenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate is CCOC(=O)c1c(-c2cc3c(ccc4ccccc43)oc2=O)nn(-c2cccc(Cl)c2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-(3-chlorophenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate?
The InChIKey is PSWSKWBLPMORHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O6/c1-3-35-27(33)23-24(30-31(25(23)28(34)36-4-2)18-10-7-9-17(29)14-18)21-15-20-19-11-6-5-8-16(19)12-13-22(20)37-26(21)32/h5-15H,3-4H2,1-2H3.
What are the key properties of diethyl 1-(3-chlorophenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate?
diethyl 1-(3-chlorophenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate has a molecular weight of 516.94 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(3-chlorophenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 71740357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).