dimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate

C21H15N3O8 — CID 11373982

IUPACdimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate
SMILESCOC(=O)C1=C2c3ccccc3C(=O)N2N(C(=O)c2ccc([N+](=O)[O-])cc2)C1C(=O)OC
InChIInChI=1S/C21H15N3O8/c1-31-20(27)15-16-13-5-3-4-6-14(13)19(26)22(16)23(17(15)21(28)32-2)18(25)11-7-9-12(10-8-11)24(29)30/h3-10,17H,1-2H3
InChIKeyOZVARXAHPRWZKT-UHFFFAOYSA-N
MW437.36 g/mol
LogP1.55
Rot. Bonds4

About dimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate

dimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate (PubChem CID 11373982) has the molecular formula C21H15N3O8 and a molecular weight of 437.36 g/mol. Its IUPAC name is dimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate
PubChem CID11373982
Molecular FormulaC21H15N3O8
Molecular Weight437.36 g/mol
Exact Mass437.09
IUPAC Namedimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate
SMILESCOC(=O)C1=C2c3ccccc3C(=O)N2N(C(=O)c2ccc([N+](=O)[O-])cc2)C1C(=O)OC
InChIInChI=1S/C21H15N3O8/c1-31-20(27)15-16-13-5-3-4-6-14(13)19(26)22(16)23(17(15)21(28)32-2)18(25)11-7-9-12(10-8-11)24(29)30/h3-10,17H,1-2H3
InChIKeyOZVARXAHPRWZKT-UHFFFAOYSA-N
XLogP1.55
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 1-acetyl-8-oxo-2,8-dihydro-1h-pyrazolo[5,1-a]isoindole-2,3-dicarboxylate
CID 12996559
dimethyl (2E)-2-benzylidene-3-[(4-nitrobenzoyl)amino]butanedioate
CID 56649876
methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 92154915
N-Phthalimido 4-Nitro-L-phenylalanine Methyl Ester
CID 58863519
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
Methyl 2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 232185
2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508390
[(E)-3-phenylprop-2-enyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796956
(2-Methylphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796960
Methyl 2-[(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate
CID 23655864
(1,3-Dioxoisoindol-2-yl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 41955365
Methyl 2-[benzyl-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]amino]acetate
CID 108460549

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate (CID 11373982) is dimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate is COC(=O)C1=C2c3ccccc3C(=O)N2N(C(=O)c2ccc([N+](=O)[O-])cc2)C1C(=O)OC.
What is the InChIKey of dimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate?
The InChIKey is OZVARXAHPRWZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O8/c1-31-20(27)15-16-13-5-3-4-6-14(13)19(26)22(16)23(17(15)21(28)32-2)18(25)11-7-9-12(10-8-11)24(29)30/h3-10,17H,1-2H3.
What are the key properties of dimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate?
dimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate has a molecular weight of 437.36 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-nitrobenzoyl)-5-oxo-2H-pyrazolo[5,1-a]isoindole-1,2-dicarboxylate is sourced from PubChem (CID 11373982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).