methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C15H15N3O4 — CID 7367768

IUPACmethyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12
InChIInChI=1S/C15H15N3O4/c1-7-4-5-9(6-8(7)2)18-13(19)10-11(14(18)20)16-17-12(10)15(21)22-3/h4-6,10-11,16H,1-3H3/t10-,11+/m0/s1
InChIKeyVMYXSAJOWAPRHM-WDEREUQCSA-N
MW301.30 g/mol
LogP0.29
Rot. Bonds2

About methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7367768) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID7367768
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namemethyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12
InChIInChI=1S/C15H15N3O4/c1-7-4-5-9(6-8(7)2)18-13(19)10-11(14(18)20)16-17-12(10)15(21)22-3/h4-6,10-11,16H,1-3H3/t10-,11+/m0/s1
InChIKeyVMYXSAJOWAPRHM-WDEREUQCSA-N
XLogP0.29
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.29
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

methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 805288
ethyl 5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2930142
methyl (3aS,6aS)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7099758
methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3120160
methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542377
ethyl (3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079875
methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6550126
methyl 5-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112896
methyl (3aR,6aR)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 745216
ethyl (3aR,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6546559
ethyl (3aS,6aS)-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1489839
methyl (3aS,6aS)-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 98066927

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7367768) is methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12.
What is the InChIKey of methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is VMYXSAJOWAPRHM-WDEREUQCSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-7-4-5-9(6-8(7)2)18-13(19)10-11(14(18)20)16-17-12(10)15(21)22-3/h4-6,10-11,16H,1-3H3/t10-,11+/m0/s1.
What are the key properties of methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7367768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).