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

C14H11Cl2N3O4 — CID 1107926

IUPACethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@H]12
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/t8-,9+/m0/s1
InChIKeyDFWUNJMYQLNCAH-DTWKUNHWSA-N
MW356.17 g/mol
LogP1.37
Rot. Bonds3

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

ethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 1107926) has the molecular formula C14H11Cl2N3O4 and a molecular weight of 356.17 g/mol. Its IUPAC name is ethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID1107926
Molecular FormulaC14H11Cl2N3O4
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Nameethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@H]12
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/t8-,9+/m0/s1
InChIKeyDFWUNJMYQLNCAH-DTWKUNHWSA-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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Related Compounds

ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3120144
ethyl 5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2930142
ethyl (3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079875
ethyl (3aR,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6546559
ethyl (3aS,6aS)-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1489839
ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7258888
methyl (3aR,6aR)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 745216
ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542314
ethyl (3aS,6aR)-5-(2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7218922
ethyl 5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3101401
ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3776725
methyl 5-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112896

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 1107926) is ethyl (3aS,6aR)-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 (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@H]12.
What is the InChIKey of ethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is DFWUNJMYQLNCAH-DTWKUNHWSA-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/t8-,9+/m0/s1.
What are the key properties of ethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl (3aS,6aR)-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 (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 1107926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).