methyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C18H18N4O5 — CID 10737884

IUPACmethyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1(CN2CCCC2=O)N=NC2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C18H18N4O5/c1-27-17(26)18(10-21-9-5-8-12(21)23)13-14(19-20-18)16(25)22(15(13)24)11-6-3-2-4-7-11/h2-4,6-7,13-14H,5,8-10H2,1H3
InChIKeyCGRDQLOCLTWUEF-UHFFFAOYSA-N
MW370.37 g/mol
LogP0.54
Rot. Bonds4

About methyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

methyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 10737884) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is methyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID10737884
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Namemethyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1(CN2CCCC2=O)N=NC2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C18H18N4O5/c1-27-17(26)18(10-21-9-5-8-12(21)23)13-14(19-20-18)16(25)22(15(13)24)11-6-3-2-4-7-11/h2-4,6-7,13-14H,5,8-10H2,1H3
InChIKeyCGRDQLOCLTWUEF-UHFFFAOYSA-N
XLogP0.54
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 10737884) is methyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1(CN2CCCC2=O)N=NC2C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of methyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is CGRDQLOCLTWUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-27-17(26)18(10-21-9-5-8-12(21)23)13-14(19-20-18)16(25)22(15(13)24)11-6-3-2-4-7-11/h2-4,6-7,13-14H,5,8-10H2,1H3.
What are the key properties of methyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dioxo-3-[(2-oxopyrrolidin-1-yl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 10737884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).