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

C21H18ClN3O4 — CID 7367402

IUPACethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12
InChIInChI=1S/C21H18ClN3O4/c1-3-29-21(28)17-16-18(25(23-17)15-6-4-5-13(22)11-15)20(27)24(19(16)26)14-9-7-12(2)8-10-14/h4-11,16,18H,3H2,1-2H3/t16-,18-/m0/s1
InChIKeyPESSLEIJSSSMRT-WMZOPIPTSA-N
MW411.85 g/mol
LogP2.95
Rot. Bonds4

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

ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7367402) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID7367402
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Nameethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12
InChIInChI=1S/C21H18ClN3O4/c1-3-29-21(28)17-16-18(25(23-17)15-6-4-5-13(22)11-15)20(27)24(19(16)26)14-9-7-12(2)8-10-14/h4-11,16,18H,3H2,1-2H3/t16-,18-/m0/s1
InChIKeyPESSLEIJSSSMRT-WMZOPIPTSA-N
XLogP2.95
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.95
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 (3aS,6aR)-1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1121344
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1322923
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 (3aR,6aR)-5-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530384
ethyl (3aR,6aS)-1-acetyl-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7688561
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 51522266
methyl 5-(4-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5111085
ethyl 5-(2-chlorophenyl)-1-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4679722
ethyl 4-[(3aS,6aR)-1-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carbonyl]-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 7173593
ethyl (3aS,6aR)-1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7099771
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7367402) is ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12.
What is the InChIKey of ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is PESSLEIJSSSMRT-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-3-29-21(28)17-16-18(25(23-17)15-6-4-5-13(22)11-15)20(27)24(19(16)26)14-9-7-12(2)8-10-14/h4-11,16,18H,3H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 411.85 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aS)-1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7367402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).