methyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C13H8FN3O4 — CID 4621119

IUPACmethyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c1C(=O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C13H8FN3O4/c1-21-13(20)10-8-9(15-16-10)12(19)17(11(8)18)7-4-2-6(14)3-5-7/h2-5H,1H3,(H,15,16)
InChIKeyDTSBBLBPEJBERN-UHFFFAOYSA-N
MW289.22 g/mol
LogP1.14
Rot. Bonds2

About methyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate

methyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 4621119) has the molecular formula C13H8FN3O4 and a molecular weight of 289.22 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID4621119
Molecular FormulaC13H8FN3O4
Molecular Weight289.22 g/mol
Exact Mass289.05
IUPAC Namemethyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c1C(=O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C13H8FN3O4/c1-21-13(20)10-8-9(15-16-10)12(19)17(11(8)18)7-4-2-6(14)3-5-7/h2-5H,1H3,(H,15,16)
InChIKeyDTSBBLBPEJBERN-UHFFFAOYSA-N
XLogP1.14
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 4621119) is methyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)c1[nH]nc2c1C(=O)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of methyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is DTSBBLBPEJBERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O4/c1-21-13(20)10-8-9(15-16-10)12(19)17(11(8)18)7-4-2-6(14)3-5-7/h2-5H,1H3,(H,15,16).
What are the key properties of methyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 289.22 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 4621119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).