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

C16H14BrN3O5 — CID 992892

IUPACethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12
InChIInChI=1S/C16H14BrN3O5/c1-3-25-16(24)12-11-13(20(18-12)8(2)21)15(23)19(14(11)22)10-6-4-5-9(17)7-10/h4-7,11,13H,3H2,1-2H3/t11-,13+/m1/s1
InChIKeyKSKCWDFGQHXTPN-YPMHNXCESA-N
MW408.21 g/mol
LogP1.09
Rot. Bonds3

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

ethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 992892) has the molecular formula C16H14BrN3O5 and a molecular weight of 408.21 g/mol. Its IUPAC name is ethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID992892
Molecular FormulaC16H14BrN3O5
Molecular Weight408.21 g/mol
Exact Mass407.01
IUPAC Nameethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12
InChIInChI=1S/C16H14BrN3O5/c1-3-25-16(24)12-11-13(20(18-12)8(2)21)15(23)19(14(11)22)10-6-4-5-9(17)7-10/h4-7,11,13H,3H2,1-2H3/t11-,13+/m1/s1
InChIKeyKSKCWDFGQHXTPN-YPMHNXCESA-N
XLogP1.09
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aR,6aS)-1-acetyl-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7688561
ethyl (3aR,6aS)-1-acetyl-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1091033
ethyl 1-acetyl-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3157118
ethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3391141
ethyl (3aS,6aR)-1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7099771
ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7586465
methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 847966
ethyl (3aS,6aR)-1-acetyl-5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7405756
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1322923
methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3943866
ethyl 4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]carbamoyl]-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4297782
ethyl (3aS,6aR)-5-(3-chlorophenyl)-1-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 27845583

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 992892) is ethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12.
What is the InChIKey of ethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is KSKCWDFGQHXTPN-YPMHNXCESA-N. The full InChI is InChI=1S/C16H14BrN3O5/c1-3-25-16(24)12-11-13(20(18-12)8(2)21)15(23)19(14(11)22)10-6-4-5-9(17)7-10/h4-7,11,13H,3H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of ethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 408.21 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 992892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).