dimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate

C16H14N2O6 — CID 12996559

IUPACdimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate
SMILESCOC(=O)C1=C2c3ccccc3C(=O)N2N(C(C)=O)C1C(=O)OC
InChIInChI=1S/C16H14N2O6/c1-8(19)17-13(16(22)24-3)11(15(21)23-2)12-9-6-4-5-7-10(9)14(20)18(12)17/h4-7,13H,1-3H3
InChIKeyQUNQXVFCRNBLDI-UHFFFAOYSA-N
MW330.30 g/mol
LogP0.35
Rot. Bonds2

About dimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate

dimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate (PubChem CID 12996559) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is dimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate
PubChem CID12996559
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Namedimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate
SMILESCOC(=O)C1=C2c3ccccc3C(=O)N2N(C(C)=O)C1C(=O)OC
InChIInChI=1S/C16H14N2O6/c1-8(19)17-13(16(22)24-3)11(15(21)23-2)12-9-6-4-5-7-10(9)14(20)18(12)17/h4-7,13H,1-3H3
InChIKeyQUNQXVFCRNBLDI-UHFFFAOYSA-N
XLogP0.35
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-enoate
CID 378438
Dimethyl rel-(2r,3s)-1-phthalimidoaziridine-2,3-dicarboxylate
CID 129743556
Dimethyl trans-1-phthalimidoaziridine-2,3-dicarboxylate
CID 11208907
ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate
CID 10425054
Methyl 5-oxo-2,3-dihydropyrrolo[2,1-a]isoindole-1-carboxylate
CID 15205756
dimethyl (2S,3S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2,3-dicarboxylate
CID 87986717
Dimethyl-1-(4-nitrobenzoyl)-8-oxo-2,8-dihydro-1h-pyrazolo [5,1-a]isoindole-2,3-dicarboxylate
CID 11373982
methyl (2S)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate
CID 93531730
Dimethyl 2-(tert-butyliminomethylidene)-3-(1,3-dioxoisoindol-2-yl)butanedioate
CID 102596260
2-(1,3-Dioxo-1,3-dihydro-2h-isoindol-2-yl)-4-methoxy-4-oxobutanoic acid
CID 129738976
Methyl rel-(2r,3s)-3-[(e)-prop-1-en-1-yl]-1-phthalimidoaziridine-2-carboxylate
CID 129759598
Trimethyl rel-(2r,5r)-1-phthalimido-5-[(e)-prop-1-en-1-yl]-2,5-dihydro-1h-pyrrole-2,3,4-tricarboxylate
CID 129759738

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate (CID 12996559) is dimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate is COC(=O)C1=C2c3ccccc3C(=O)N2N(C(C)=O)C1C(=O)OC.
What is the InChIKey of dimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate?
The InChIKey is QUNQXVFCRNBLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-8(19)17-13(16(22)24-3)11(15(21)23-2)12-9-6-4-5-7-10(9)14(20)18(12)17/h4-7,13H,1-3H3.
What are the key properties of dimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate?
dimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate has a molecular weight of 330.30 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-acetyl-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate is sourced from PubChem (CID 12996559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).