methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C15H15N3O6 — CID 3120160

IUPACmethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2C(=O)N(c3cc(OC)ccc3OC)C(=O)C12
InChIInChI=1S/C15H15N3O6/c1-22-7-4-5-9(23-2)8(6-7)18-13(19)10-11(14(18)20)16-17-12(10)15(21)24-3/h4-6,10-11,16H,1-3H3
InChIKeyNQGHPPCPHMBYPL-UHFFFAOYSA-N
MW333.30 g/mol
LogP-0.31
Rot. Bonds4

About methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3120160) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3120160
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Namemethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2C(=O)N(c3cc(OC)ccc3OC)C(=O)C12
InChIInChI=1S/C15H15N3O6/c1-22-7-4-5-9(23-2)8(6-7)18-13(19)10-11(14(18)20)16-17-12(10)15(21)24-3/h4-6,10-11,16H,1-3H3
InChIKeyNQGHPPCPHMBYPL-UHFFFAOYSA-N
XLogP-0.31
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3120160) is methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NNC2C(=O)N(c3cc(OC)ccc3OC)C(=O)C12.
What is the InChIKey of methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is NQGHPPCPHMBYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-22-7-4-5-9(23-2)8(6-7)18-13(19)10-11(14(18)20)16-17-12(10)15(21)24-3/h4-6,10-11,16H,1-3H3.
What are the key properties of methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 333.30 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3120160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).