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

C16H17N3O4 — CID 2884217

IUPACethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC2C(=O)N(c3cccc(C)c3C)C(=O)C12
InChIInChI=1S/C16H17N3O4/c1-4-23-16(22)13-11-12(17-18-13)15(21)19(14(11)20)10-7-5-6-8(2)9(10)3/h5-7,11-12,17H,4H2,1-3H3
InChIKeyNSDBTGQATAHIJG-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.68
Rot. Bonds3

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

ethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 2884217) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is ethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID2884217
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Nameethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC2C(=O)N(c3cccc(C)c3C)C(=O)C12
InChIInChI=1S/C16H17N3O4/c1-4-23-16(22)13-11-12(17-18-13)15(21)19(14(11)20)10-7-5-6-8(2)9(10)3/h5-7,11-12,17H,4H2,1-3H3
InChIKeyNSDBTGQATAHIJG-UHFFFAOYSA-N
XLogP0.68
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 2884217) is ethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NNC2C(=O)N(c3cccc(C)c3C)C(=O)C12.
What is the InChIKey of ethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is NSDBTGQATAHIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-4-23-16(22)13-11-12(17-18-13)15(21)19(14(11)20)10-7-5-6-8(2)9(10)3/h5-7,11-12,17H,4H2,1-3H3.
What are the key properties of ethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 315.33 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 2884217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).