methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C15H12F3N3O4 — CID 7269935

IUPACmethyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@]2(C)C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C15H12F3N3O4/c1-14-9(10(19-20-14)12(23)25-2)11(22)21(13(14)24)8-5-3-4-7(6-8)15(16,17)18/h3-6,9,20H,1-2H3/t9-,14-/m0/s1
InChIKeyVCENDNXOYISHKH-XPTSAGLGSA-N
MW355.27 g/mol
LogP1.09
Rot. Bonds2

About methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7269935) has the molecular formula C15H12F3N3O4 and a molecular weight of 355.27 g/mol. Its IUPAC name is methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID7269935
Molecular FormulaC15H12F3N3O4
Molecular Weight355.27 g/mol
Exact Mass355.08
IUPAC Namemethyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@]2(C)C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C15H12F3N3O4/c1-14-9(10(19-20-14)12(23)25-2)11(22)21(13(14)24)8-5-3-4-7(6-8)15(16,17)18/h3-6,9,20H,1-2H3/t9-,14-/m0/s1
InChIKeyVCENDNXOYISHKH-XPTSAGLGSA-N
XLogP1.09
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[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

Related Compounds

methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 40736409
ethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1252382
methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3964675
ethyl (3aS,6aR)-6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7386300
ethyl (3aS,6aS)-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1489839
(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 27233869
methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate
CID 745103
(7aS)-4,7-dimethyl-7a-(methylamino)-2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 162578949
methyl (6R)-6-(4-carbamoylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 143962496
methyl 6a-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3714423
3,4,4-trimethyl-5-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 57067232
(3aS,6aR)-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 51416750

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7269935) is methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN[C@]2(C)C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is VCENDNXOYISHKH-XPTSAGLGSA-N. The full InChI is InChI=1S/C15H12F3N3O4/c1-14-9(10(19-20-14)12(23)25-2)11(22)21(13(14)24)8-5-3-4-7(6-8)15(16,17)18/h3-6,9,20H,1-2H3/t9-,14-/m0/s1.
What are the key properties of methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 355.27 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7269935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).