ethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C15H14BrN3O4 — CID 1252382

IUPACethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12
InChIInChI=1S/C15H14BrN3O4/c1-3-23-13(21)11-10-12(20)19(9-6-4-8(16)5-7-9)14(22)15(10,2)18-17-11/h4-7,10,18H,3H2,1-2H3/t10-,15+/m0/s1
InChIKeyVPACSZFGGKRPGL-ZUZCIYMTSA-N
MW380.20 g/mol
LogP1.22
Rot. Bonds3

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

ethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 1252382) has the molecular formula C15H14BrN3O4 and a molecular weight of 380.20 g/mol. Its IUPAC name is ethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID1252382
Molecular FormulaC15H14BrN3O4
Molecular Weight380.20 g/mol
Exact Mass379.02
IUPAC Nameethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12
InChIInChI=1S/C15H14BrN3O4/c1-3-23-13(21)11-10-12(20)19(9-6-4-8(16)5-7-9)14(22)15(10,2)18-17-11/h4-7,10,18H,3H2,1-2H3/t10-,15+/m0/s1
InChIKeyVPACSZFGGKRPGL-ZUZCIYMTSA-N
XLogP1.22
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aS,6aR)-6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7386300
ethyl (3aR,6aR)-6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7386297
methyl 6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112900
ethyl (3aS,6aR)-6a-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7390591
ethyl (3aS,6aS)-5-(4-chlorophenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1127486
ethyl (6aS)-6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 11257405
ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3111657
ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 985193
ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2857186
methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7269935
ethyl (2R,6R,8R,12S)-4,10-bis(4-bromophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 97182392
ethyl (2S,6S,8S,12S)-4,10-bis(4-bromophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 124766832

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 1252382) is ethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12.
What is the InChIKey of ethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is VPACSZFGGKRPGL-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H14BrN3O4/c1-3-23-13(21)11-10-12(20)19(9-6-4-8(16)5-7-9)14(22)15(10,2)18-17-11/h4-7,10,18H,3H2,1-2H3/t10-,15+/m0/s1.
What are the key properties of ethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 380.20 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 1252382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).