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

C21H18ClN3O4 — CID 3819308

IUPACethyl 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)C2C(=O)N(c3cccc(Cl)c3)C(=O)C12
InChIInChI=1S/C21H18ClN3O4/c1-3-29-21(28)17-16-18(25(23-17)14-9-7-12(2)8-10-14)20(27)24(19(16)26)15-6-4-5-13(22)11-15/h4-11,16,18H,3H2,1-2H3
InChIKeyXEXSJZFJPPFKHL-UHFFFAOYSA-N
MW411.85 g/mol
LogP2.95
Rot. Bonds4

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

ethyl 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3819308) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is ethyl 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3819308
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Nameethyl 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)C2C(=O)N(c3cccc(Cl)c3)C(=O)C12
InChIInChI=1S/C21H18ClN3O4/c1-3-29-21(28)17-16-18(25(23-17)14-9-7-12(2)8-10-14)20(27)24(19(16)26)15-6-4-5-13(22)11-15/h4-11,16,18H,3H2,1-2H3
InChIKeyXEXSJZFJPPFKHL-UHFFFAOYSA-N
XLogP2.95
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.95
H-Bond Donors ≤ 50
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 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3819308) is ethyl 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccc(C)cc2)C2C(=O)N(c3cccc(Cl)c3)C(=O)C12.
What is the InChIKey of ethyl 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is XEXSJZFJPPFKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-3-29-21(28)17-16-18(25(23-17)14-9-7-12(2)8-10-14)20(27)24(19(16)26)15-6-4-5-13(22)11-15/h4-11,16,18H,3H2,1-2H3.
What are the key properties of ethyl 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 411.85 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3819308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).