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

C14H10F3N3O4 — CID 3157503

IUPACmethyl 4,6-dioxo-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C12
InChIInChI=1S/C14H10F3N3O4/c1-24-13(23)10-8-9(18-19-10)12(22)20(11(8)21)7-5-3-2-4-6(7)14(15,16)17/h2-5,8-9,18H,1H3
InChIKeyUSFOYDKNHSYAMY-UHFFFAOYSA-N
MW341.25 g/mol
LogP0.70
Rot. Bonds2

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

methyl 4,6-dioxo-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3157503) has the molecular formula C14H10F3N3O4 and a molecular weight of 341.25 g/mol. Its IUPAC name is methyl 4,6-dioxo-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dioxo-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3157503
Molecular FormulaC14H10F3N3O4
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Namemethyl 4,6-dioxo-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C12
InChIInChI=1S/C14H10F3N3O4/c1-24-13(23)10-8-9(18-19-10)12(22)20(11(8)21)7-5-3-2-4-6(7)14(15,16)17/h2-5,8-9,18H,1H3
InChIKeyUSFOYDKNHSYAMY-UHFFFAOYSA-N
XLogP0.70
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 50.70
H-Bond Donors ≤ 51
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 methyl 4,6-dioxo-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 4,6-dioxo-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3157503) is methyl 4,6-dioxo-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4,6-dioxo-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4,6-dioxo-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NNC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C12.
What is the InChIKey of methyl 4,6-dioxo-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is USFOYDKNHSYAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4/c1-24-13(23)10-8-9(18-19-10)12(22)20(11(8)21)7-5-3-2-4-6(7)14(15,16)17/h2-5,8-9,18H,1H3.
What are the key properties of methyl 4,6-dioxo-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 4,6-dioxo-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 341.25 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dioxo-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3157503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).