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

C14H14FN3O4 — CID 78347204

IUPACethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1NNC2C(=O)N(c3ccc(F)cc3)C(=O)C12
InChIInChI=1S/C14H14FN3O4/c1-2-22-14(21)11-9-10(16-17-11)13(20)18(12(9)19)8-5-3-7(15)4-6-8/h3-6,9-11,16-17H,2H2,1H3
InChIKeyZZNMLCVOFMPKPD-UHFFFAOYSA-N
MW307.28 g/mol
LogP-0.28
Rot. Bonds3

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

ethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 78347204) has the molecular formula C14H14FN3O4 and a molecular weight of 307.28 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID78347204
Molecular FormulaC14H14FN3O4
Molecular Weight307.28 g/mol
Exact Mass307.10
IUPAC Nameethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1NNC2C(=O)N(c3ccc(F)cc3)C(=O)C12
InChIInChI=1S/C14H14FN3O4/c1-2-22-14(21)11-9-10(16-17-11)13(20)18(12(9)19)8-5-3-7(15)4-6-8/h3-6,9-11,16-17H,2H2,1H3
InChIKeyZZNMLCVOFMPKPD-UHFFFAOYSA-N
XLogP-0.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-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-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 78347204) is ethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1NNC2C(=O)N(c3ccc(F)cc3)C(=O)C12.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is ZZNMLCVOFMPKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4/c1-2-22-14(21)11-9-10(16-17-11)13(20)18(12(9)19)8-5-3-7(15)4-6-8/h3-6,9-11,16-17H,2H2,1H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 307.28 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 78347204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).