ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C21H19N3O4 — CID 3111657

IUPACethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C21H19N3O4/c1-3-28-19(26)17-16-18(25)24(15-7-5-4-6-8-15)20(27)21(16,23-22-17)14-11-9-13(2)10-12-14/h4-12,16,23H,3H2,1-2H3
InChIKeyILNIBIVWQAKOMP-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.90
Rot. Bonds4

About ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3111657) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3111657
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Nameethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C21H19N3O4/c1-3-28-19(26)17-16-18(25)24(15-7-5-4-6-8-15)20(27)21(16,23-22-17)14-11-9-13(2)10-12-14/h4-12,16,23H,3H2,1-2H3
InChIKeyILNIBIVWQAKOMP-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
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 ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3111657) is ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is ILNIBIVWQAKOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-3-28-19(26)17-16-18(25)24(15-7-5-4-6-8-15)20(27)21(16,23-22-17)14-11-9-13(2)10-12-14/h4-12,16,23H,3H2,1-2H3.
What are the key properties of ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3111657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).