benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C21H19N3O4 — CID 3977237

IUPACbenzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCc1ccc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)c(C)c1
InChIInChI=1S/C21H19N3O4/c1-12-8-9-15(13(2)10-12)24-19(25)16-17(20(24)26)22-23-18(16)21(27)28-11-14-6-4-3-5-7-14/h3-10,16-17,22H,11H2,1-2H3
InChIKeyRGXWPJYLLYYZKR-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.86
Rot. Bonds4

About benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3977237) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3977237
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namebenzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCc1ccc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)c(C)c1
InChIInChI=1S/C21H19N3O4/c1-12-8-9-15(13(2)10-12)24-19(25)16-17(20(24)26)22-23-18(16)21(27)28-11-14-6-4-3-5-7-14/h3-10,16-17,22H,11H2,1-2H3
InChIKeyRGXWPJYLLYYZKR-UHFFFAOYSA-N
XLogP1.86
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3977237) is benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is Cc1ccc(N2C(=O)C3NN=C(C(=O)OCc4ccccc4)C3C2=O)c(C)c1.
What is the InChIKey of benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is RGXWPJYLLYYZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-12-8-9-15(13(2)10-12)24-19(25)16-17(20(24)26)22-23-18(16)21(27)28-11-14-6-4-3-5-7-14/h3-10,16-17,22H,11H2,1-2H3.
What are the key properties of benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3977237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).