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

C14H11Cl2N3O4 — CID 3120144

IUPACethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC2C(=O)N(c3c(Cl)cccc3Cl)C(=O)C12
InChIInChI=1S/C14H11Cl2N3O4/c1-2-23-14(22)10-8-9(17-18-10)13(21)19(12(8)20)11-6(15)4-3-5-7(11)16/h3-5,8-9,17H,2H2,1H3
InChIKeyDFWUNJMYQLNCAH-UHFFFAOYSA-N
MW356.17 g/mol
LogP1.37
Rot. Bonds3

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

ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3120144) has the molecular formula C14H11Cl2N3O4 and a molecular weight of 356.17 g/mol. Its IUPAC name is ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3120144
Molecular FormulaC14H11Cl2N3O4
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Nameethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC2C(=O)N(c3c(Cl)cccc3Cl)C(=O)C12
InChIInChI=1S/C14H11Cl2N3O4/c1-2-23-14(22)10-8-9(17-18-10)13(21)19(12(8)20)11-6(15)4-3-5-7(11)16/h3-5,8-9,17H,2H2,1H3
InChIKeyDFWUNJMYQLNCAH-UHFFFAOYSA-N
XLogP1.37
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 51.37
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 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3120144) is ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NNC2C(=O)N(c3c(Cl)cccc3Cl)C(=O)C12.
What is the InChIKey of ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is DFWUNJMYQLNCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O4/c1-2-23-14(22)10-8-9(17-18-10)13(21)19(12(8)20)11-6(15)4-3-5-7(11)16/h3-5,8-9,17H,2H2,1H3.
What are the key properties of ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 356.17 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3120144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).