methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C20H22N4O4 — CID 133111503

IUPACmethyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCn1cc([C@@H]2N[C@@](C(=O)OC)(c3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)cn1
InChIInChI=1S/C20H22N4O4/c1-4-24-11-12(10-21-24)16-14-15(18(26)23(2)17(14)25)20(22-16,19(27)28-3)13-8-6-5-7-9-13/h5-11,14-16,22H,4H2,1-3H3/t14-,15-,16-,20-/m0/s1
InChIKeyZJLXMSGFOFWRGZ-ULMVMLMRSA-N
MW382.42 g/mol
LogP0.85
Rot. Bonds4

About methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 133111503) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID133111503
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Namemethyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCn1cc([C@@H]2N[C@@](C(=O)OC)(c3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)cn1
InChIInChI=1S/C20H22N4O4/c1-4-24-11-12(10-21-24)16-14-15(18(26)23(2)17(14)25)20(22-16,19(27)28-3)13-8-6-5-7-9-13/h5-11,14-16,22H,4H2,1-3H3/t14-,15-,16-,20-/m0/s1
InChIKeyZJLXMSGFOFWRGZ-ULMVMLMRSA-N
XLogP0.85
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3S,3aS,6aS)-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400585
1-O-ethyl 3-O-methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71519267
methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133120126
ethyl (1S,3S,3aR,6aS)-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765320
methyl (1S,3S,3aS,6aR)-1-(2-hydroxy-5-methylphenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 50967330
ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 651747
ethyl (1S,3S,3aS,6aS)-5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320487
methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100875056
methyl (1R,3S,3aR,6aR)-5-(4-ethoxyphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 51668347
methyl (1R,3R,3aR,6aS)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 98109737
methyl (1S,3R,3aR,6aR)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92561925
methyl (1R,3S,3aR,6aS)-3-benzyl-5-methyl-4,6-dioxo-1-pyridin-3-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133130197

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 133111503) is methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCn1cc([C@@H]2N[C@@](C(=O)OC)(c3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)cn1.
What is the InChIKey of methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is ZJLXMSGFOFWRGZ-ULMVMLMRSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-4-24-11-12(10-21-24)16-14-15(18(26)23(2)17(14)25)20(22-16,19(27)28-3)13-8-6-5-7-9-13/h5-11,14-16,22H,4H2,1-3H3/t14-,15-,16-,20-/m0/s1.
What are the key properties of methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 133111503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).