ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C21H17BrClN3O4 — CID 40955209

IUPACethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12
InChIInChI=1S/C21H17BrClN3O4/c1-3-30-21(29)17-16-18(26(24-17)13-9-7-12(22)8-10-13)20(28)25(19(16)27)15-6-4-5-14(23)11(15)2/h4-10,16,18H,3H2,1-2H3/t16-,18+/m1/s1
InChIKeyWUWXFDXVBMULET-AEFFLSMTSA-N
MW490.74 g/mol
LogP3.71
Rot. Bonds4

About ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 40955209) has the molecular formula C21H17BrClN3O4 and a molecular weight of 490.74 g/mol. Its IUPAC name is ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID40955209
Molecular FormulaC21H17BrClN3O4
Molecular Weight490.74 g/mol
Exact Mass489.01
IUPAC Nameethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12
InChIInChI=1S/C21H17BrClN3O4/c1-3-30-21(29)17-16-18(26(24-17)13-9-7-12(22)8-10-13)20(28)25(19(16)27)15-6-4-5-14(23)11(15)2/h4-10,16,18H,3H2,1-2H3/t16-,18+/m1/s1
InChIKeyWUWXFDXVBMULET-AEFFLSMTSA-N
XLogP3.71
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.74
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl (3aR,6aR)-5-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530384
methyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 98176077
ethyl 5-(2-chlorophenyl)-1-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4679722
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1322923
methyl 5-(3-chloro-2-methylphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4238477
ethyl (3aS,6aR)-5-(3-chlorophenyl)-1-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 27845583
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7392048
ethyl (3aS,6aS)-5-(4-bromophenyl)-1-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530386
ethyl (3aS,6aS)-5-(2-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1421284
ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7367402
methyl (3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 51450484
ethyl (3aS,6aR)-1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1121344

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 40955209) is ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12.
What is the InChIKey of ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is WUWXFDXVBMULET-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H17BrClN3O4/c1-3-30-21(29)17-16-18(26(24-17)13-9-7-12(22)8-10-13)20(28)25(19(16)27)15-6-4-5-14(23)11(15)2/h4-10,16,18H,3H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 490.74 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 40955209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).