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

C22H20ClN3O5 — CID 985193

IUPACethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@]2(c3ccc(Cl)cc3)C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]12
InChIInChI=1S/C22H20ClN3O5/c1-3-30-16-11-9-15(10-12-16)26-19(27)17-18(20(28)31-4-2)24-25-22(17,21(26)29)13-5-7-14(23)8-6-13/h5-12,17,25H,3-4H2,1-2H3/t17-,22+/m1/s1
InChIKeyRRXSANOWNIKJIX-VGSWGCGISA-N
MW441.87 g/mol
LogP2.65
Rot. Bonds6

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

ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 985193) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID985193
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC Nameethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@]2(c3ccc(Cl)cc3)C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]12
InChIInChI=1S/C22H20ClN3O5/c1-3-30-16-11-9-15(10-12-16)26-19(27)17-18(20(28)31-4-2)24-25-22(17,21(26)29)13-5-7-14(23)8-6-13/h5-12,17,25H,3-4H2,1-2H3/t17-,22+/m1/s1
InChIKeyRRXSANOWNIKJIX-VGSWGCGISA-N
XLogP2.65
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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 (3aS,6aR)-6a-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 40736157
ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3111657
ethyl (6aS)-6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 11257405
methyl 6a-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3714423
methyl (3aR,6aR)-5-(3-bromophenyl)-6a-(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 40736409
ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2857186
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 (3aS,6aS)-6a-(4-chlorophenyl)-5-(2,3-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7367068
methyl 6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3521061
ethyl (3aS,6aR)-5-(4-bromophenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1252382

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 985193) is ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN[C@]2(c3ccc(Cl)cc3)C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]12.
What is the InChIKey of ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is RRXSANOWNIKJIX-VGSWGCGISA-N. The full InChI is InChI=1S/C22H20ClN3O5/c1-3-30-16-11-9-15(10-12-16)26-19(27)17-18(20(28)31-4-2)24-25-22(17,21(26)29)13-5-7-14(23)8-6-13/h5-12,17,25H,3-4H2,1-2H3/t17-,22+/m1/s1.
What are the key properties of ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 441.87 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 985193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).