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

C19H13BrClN3O4 — CID 40736409

IUPACmethyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@]2(c3ccc(Cl)cc3)C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H13BrClN3O4/c1-28-17(26)15-14-16(25)24(13-4-2-3-11(20)9-13)18(27)19(14,23-22-15)10-5-7-12(21)8-6-10/h2-9,14,23H,1H3/t14-,19+/m1/s1
InChIKeyCSJWACRQUXZBHF-KUHUBIRLSA-N
MW462.69 g/mol
LogP2.62
Rot. Bonds3

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

methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 40736409) has the molecular formula C19H13BrClN3O4 and a molecular weight of 462.69 g/mol. Its IUPAC name is methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID40736409
Molecular FormulaC19H13BrClN3O4
Molecular Weight462.69 g/mol
Exact Mass460.98
IUPAC Namemethyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@]2(c3ccc(Cl)cc3)C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H13BrClN3O4/c1-28-17(26)15-14-16(25)24(13-4-2-3-11(20)9-13)18(27)19(14,23-22-15)10-5-7-12(21)8-6-10/h2-9,14,23H,1H3/t14-,19+/m1/s1
InChIKeyCSJWACRQUXZBHF-KUHUBIRLSA-N
XLogP2.62
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.69
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate with MolForge

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Related Compounds

methyl 6a-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3714423
ethyl (3aS,6aR)-6a-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 40736157
methyl (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7367068
methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 987500
methyl 6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3521061
methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 27001687
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
methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3964675
ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 985193
ethyl (6aS)-6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 11257405
methyl (3aS,6aS)-6a-methyl-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7269935

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 40736409) is methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN[C@]2(c3ccc(Cl)cc3)C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12.
What is the InChIKey of methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is CSJWACRQUXZBHF-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H13BrClN3O4/c1-28-17(26)15-14-16(25)24(13-4-2-3-11(20)9-13)18(27)19(14,23-22-15)10-5-7-12(21)8-6-10/h2-9,14,23H,1H3/t14-,19+/m1/s1.
What are the key properties of methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 462.69 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 40736409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).