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

C16H14FN3O5 — CID 3391141

IUPACethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(C)=O)C2C(=O)N(c3ccc(F)cc3)C(=O)C12
InChIInChI=1S/C16H14FN3O5/c1-3-25-16(24)12-11-13(20(18-12)8(2)21)15(23)19(14(11)22)10-6-4-9(17)5-7-10/h4-7,11,13H,3H2,1-2H3
InChIKeyHYDRAMVNGPCMRN-UHFFFAOYSA-N
MW347.30 g/mol
LogP0.46
Rot. Bonds3

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

ethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3391141) has the molecular formula C16H14FN3O5 and a molecular weight of 347.30 g/mol. Its IUPAC name is ethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3391141
Molecular FormulaC16H14FN3O5
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Nameethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(C)=O)C2C(=O)N(c3ccc(F)cc3)C(=O)C12
InChIInChI=1S/C16H14FN3O5/c1-3-25-16(24)12-11-13(20(18-12)8(2)21)15(23)19(14(11)22)10-6-4-9(17)5-7-10/h4-7,11,13H,3H2,1-2H3
InChIKeyHYDRAMVNGPCMRN-UHFFFAOYSA-N
XLogP0.46
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 50.46
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 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3391141) is ethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN(C(C)=O)C2C(=O)N(c3ccc(F)cc3)C(=O)C12.
What is the InChIKey of ethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is HYDRAMVNGPCMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O5/c1-3-25-16(24)12-11-13(20(18-12)8(2)21)15(23)19(14(11)22)10-6-4-9(17)5-7-10/h4-7,11,13H,3H2,1-2H3.
What are the key properties of ethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 347.30 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3391141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).