dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate

C24H19N3O8 — CID 169389608

IUPACdimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(C(=O)ON3C(=O)CCC3=O)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C24H19N3O8/c1-33-23(31)19-20(25-26(21(19)24(32)34-2)16-9-4-3-5-10-16)14-7-6-8-15(13-14)22(30)35-27-17(28)11-12-18(27)29/h3-10,13H,11-12H2,1-2H3
InChIKeyQHPHLEWUROYAKG-UHFFFAOYSA-N
MW477.43 g/mol
LogP2.33
Rot. Bonds6

About dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389608) has the molecular formula C24H19N3O8 and a molecular weight of 477.43 g/mol. Its IUPAC name is dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389608
Molecular FormulaC24H19N3O8
Molecular Weight477.43 g/mol
Exact Mass477.12
IUPAC Namedimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(C(=O)ON3C(=O)CCC3=O)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C24H19N3O8/c1-33-23(31)19-20(25-26(21(19)24(32)34-2)16-9-4-3-5-10-16)14-7-6-8-15(13-14)22(30)35-27-17(28)11-12-18(27)29/h3-10,13H,11-12H2,1-2H3
InChIKeyQHPHLEWUROYAKG-UHFFFAOYSA-N
XLogP2.33
TPSA134.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388401
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[3-(5-methylfuran-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387600
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388517
dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate
CID 169387840
dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387957
dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388920
dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387834
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389608) is dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cccc(C(=O)ON3C(=O)CCC3=O)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is QHPHLEWUROYAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O8/c1-33-23(31)19-20(25-26(21(19)24(32)34-2)16-9-4-3-5-10-16)14-7-6-8-15(13-14)22(30)35-27-17(28)11-12-18(27)29/h3-10,13H,11-12H2,1-2H3.
What are the key properties of dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 477.43 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).