ethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C15H13N3O5 — CID 46887762

IUPACethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1C(=O)N(c1ccc(OC)cc1)C2=O
InChIInChI=1S/C15H13N3O5/c1-3-23-15(21)12-10-11(16-17-12)14(20)18(13(10)19)8-4-6-9(22-2)7-5-8/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyIABVUBMENCSXMK-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.40
Rot. Bonds4

About ethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 46887762) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID46887762
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Nameethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1C(=O)N(c1ccc(OC)cc1)C2=O
InChIInChI=1S/C15H13N3O5/c1-3-23-15(21)12-10-11(16-17-12)14(20)18(13(10)19)8-4-6-9(22-2)7-5-8/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyIABVUBMENCSXMK-UHFFFAOYSA-N
XLogP1.40
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.40
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 ethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 46887762) is ethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)c1[nH]nc2c1C(=O)N(c1ccc(OC)cc1)C2=O.
What is the InChIKey of ethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is IABVUBMENCSXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-3-23-15(21)12-10-11(16-17-12)14(20)18(13(10)19)8-4-6-9(22-2)7-5-8/h4-7H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 46887762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).