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

C14H13N3O4 — CID 3104497

IUPACmethyl 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2C(=O)N(c3ccc(C)cc3)C(=O)C12
InChIInChI=1S/C14H13N3O4/c1-7-3-5-8(6-4-7)17-12(18)9-10(13(17)19)15-16-11(9)14(20)21-2/h3-6,9-10,15H,1-2H3
InChIKeyCFTPNZHESBDDTO-UHFFFAOYSA-N
MW287.28 g/mol
LogP-0.01
Rot. Bonds2

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

methyl 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3104497) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3104497
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Namemethyl 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2C(=O)N(c3ccc(C)cc3)C(=O)C12
InChIInChI=1S/C14H13N3O4/c1-7-3-5-8(6-4-7)17-12(18)9-10(13(17)19)15-16-11(9)14(20)21-2/h3-6,9-10,15H,1-2H3
InChIKeyCFTPNZHESBDDTO-UHFFFAOYSA-N
XLogP-0.01
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3104497) is methyl 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NNC2C(=O)N(c3ccc(C)cc3)C(=O)C12.
What is the InChIKey of methyl 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is CFTPNZHESBDDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-7-3-5-8(6-4-7)17-12(18)9-10(13(17)19)15-16-11(9)14(20)21-2/h3-6,9-10,15H,1-2H3.
What are the key properties of methyl 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 287.28 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3104497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).