methyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C16H14ClN3O5 — CID 7316044

IUPACmethyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12
InChIInChI=1S/C16H14ClN3O5/c1-7-4-5-9(6-10(7)17)19-14(22)11-12(16(24)25-3)18-20(8(2)21)13(11)15(19)23/h4-6,11,13H,1-3H3/t11-,13+/m1/s1
InChIKeyCNDSWJGYIOTWMA-YPMHNXCESA-N
MW363.76 g/mol
LogP0.90
Rot. Bonds2

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

methyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7316044) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is methyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID7316044
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Namemethyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12
InChIInChI=1S/C16H14ClN3O5/c1-7-4-5-9(6-10(7)17)19-14(22)11-12(16(24)25-3)18-20(8(2)21)13(11)15(19)23/h4-6,11,13H,1-3H3/t11-,13+/m1/s1
InChIKeyCNDSWJGYIOTWMA-YPMHNXCESA-N
XLogP0.90
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 50.90
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

methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7481134
methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 847966
methyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3432287
methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3943866
ethyl (3aS,6aR)-1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7099771
methyl (3aS,6aR)-5-(3,4-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7493357
ethyl (3aR,6aS)-1-acetyl-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7688561
ethyl 1-acetyl-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3157118
ethyl (3aR,6aS)-1-acetyl-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1091033
ethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3391141
ethyl (3aR,6aR)-1-acetyl-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7586465
ethyl (3aS,6aS)-1-acetyl-5-(3-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 992892

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7316044) is methyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12.
What is the InChIKey of methyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is CNDSWJGYIOTWMA-YPMHNXCESA-N. The full InChI is InChI=1S/C16H14ClN3O5/c1-7-4-5-9(6-10(7)17)19-14(22)11-12(16(24)25-3)18-20(8(2)21)13(11)15(19)23/h4-6,11,13H,1-3H3/t11-,13+/m1/s1.
What are the key properties of methyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 363.76 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7316044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).