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

C19H13Cl2N3O4 — CID 3840968

IUPACmethyl 5,6a-bis(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3ccc(Cl)cc3)C(=O)C12
InChIInChI=1S/C19H13Cl2N3O4/c1-28-17(26)15-14-16(25)24(13-8-6-12(21)7-9-13)18(27)19(14,23-22-15)10-2-4-11(20)5-3-10/h2-9,14,23H,1H3
InChIKeyWKXHXKURNNJWEU-UHFFFAOYSA-N
MW418.24 g/mol
LogP2.51
Rot. Bonds3

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

methyl 5,6a-bis(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3840968) has the molecular formula C19H13Cl2N3O4 and a molecular weight of 418.24 g/mol. Its IUPAC name is methyl 5,6a-bis(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,6a-bis(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3840968
Molecular FormulaC19H13Cl2N3O4
Molecular Weight418.24 g/mol
Exact Mass417.03
IUPAC Namemethyl 5,6a-bis(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3ccc(Cl)cc3)C(=O)C12
InChIInChI=1S/C19H13Cl2N3O4/c1-28-17(26)15-14-16(25)24(13-8-6-12(21)7-9-13)18(27)19(14,23-22-15)10-2-4-11(20)5-3-10/h2-9,14,23H,1H3
InChIKeyWKXHXKURNNJWEU-UHFFFAOYSA-N
XLogP2.51
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5,6a-bis(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 5,6a-bis(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3840968) is methyl 5,6a-bis(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5,6a-bis(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5,6a-bis(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NNC2(c3ccc(Cl)cc3)C(=O)N(c3ccc(Cl)cc3)C(=O)C12.
What is the InChIKey of methyl 5,6a-bis(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is WKXHXKURNNJWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O4/c1-28-17(26)15-14-16(25)24(13-8-6-12(21)7-9-13)18(27)19(14,23-22-15)10-2-4-11(20)5-3-10/h2-9,14,23H,1H3.
What are the key properties of methyl 5,6a-bis(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 5,6a-bis(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 418.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6a-bis(4-chlorophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3840968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).