methyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C15H12ClN3O5 — CID 3411161

IUPACmethyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=C2C(=O)N(c3ccc(Cl)cc3)C(=O)C2N(C(C)=O)N1
InChIInChI=1S/C15H12ClN3O5/c1-7(20)19-12-10(11(17-19)15(23)24-2)13(21)18(14(12)22)9-5-3-8(16)4-6-9/h3-6,12,17H,1-2H3
InChIKeyAVBAESJLRDYEES-UHFFFAOYSA-N
MW349.73 g/mol
LogP0.38
Rot. Bonds2

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

methyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3411161) has the molecular formula C15H12ClN3O5 and a molecular weight of 349.73 g/mol. Its IUPAC name is methyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3411161
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC Namemethyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=C2C(=O)N(c3ccc(Cl)cc3)C(=O)C2N(C(C)=O)N1
InChIInChI=1S/C15H12ClN3O5/c1-7(20)19-12-10(11(17-19)15(23)24-2)13(21)18(14(12)22)9-5-3-8(16)4-6-9/h3-6,12,17H,1-2H3
InChIKeyAVBAESJLRDYEES-UHFFFAOYSA-N
XLogP0.38
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (6aR)-1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2020371
ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4243977
methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5012999
methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 938737
dimethyl 1-(4-chlorophenyl)-4-oxopyridine-3,5-dicarboxylate
CID 17339243
methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 1356621
methyl 5-benzhydrylidene-1-(4-chlorophenyl)-2-oxopyrrole-3-carboxylate
CID 102162875
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 4073531
methyl 5-(4-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5111085
dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
CID 42962537
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003
methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126008556

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3411161) is methyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=C2C(=O)N(c3ccc(Cl)cc3)C(=O)C2N(C(C)=O)N1.
What is the InChIKey of methyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is AVBAESJLRDYEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5/c1-7(20)19-12-10(11(17-19)15(23)24-2)13(21)18(14(12)22)9-5-3-8(16)4-6-9/h3-6,12,17H,1-2H3.
What are the key properties of methyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 349.73 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3411161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).