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

C15H12BrN3O5 — CID 5350194

IUPACethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1C(=O)N(c1ccc(OC)c(Br)c1)C2=O
InChIInChI=1S/C15H12BrN3O5/c1-3-24-15(22)12-10-11(17-18-12)14(21)19(13(10)20)7-4-5-9(23-2)8(16)6-7/h4-6H,3H2,1-2H3,(H,17,18)
InChIKeyHKVRQPGXGPSEEJ-UHFFFAOYSA-N
MW394.18 g/mol
LogP2.16
Rot. Bonds4

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

ethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 5350194) has the molecular formula C15H12BrN3O5 and a molecular weight of 394.18 g/mol. Its IUPAC name is ethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID5350194
Molecular FormulaC15H12BrN3O5
Molecular Weight394.18 g/mol
Exact Mass393.00
IUPAC Nameethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1C(=O)N(c1ccc(OC)c(Br)c1)C2=O
InChIInChI=1S/C15H12BrN3O5/c1-3-24-15(22)12-10-11(17-18-12)14(21)19(13(10)20)7-4-5-9(23-2)8(16)6-7/h4-6H,3H2,1-2H3,(H,17,18)
InChIKeyHKVRQPGXGPSEEJ-UHFFFAOYSA-N
XLogP2.16
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 5-(2-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 46887761
ethyl 6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazole-3-carboxylate
CID 163198497
ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate
CID 132961393
ethyl 4-oxo-2H-indeno[1,2-c]pyrazole-3-carboxylate
CID 154276205
ethyl 9-methoxy-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylate
CID 59587831
ethyl 3-(4-methoxyphenyl)-4-oxo-5-phenyl-1H-pyridazine-6-carboxylate
CID 132961390
ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 2266844
diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71599027
ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90477372
ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate
CID 7386837
ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401619
ethyl 4-(aminomethyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 91501788

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 5350194) is ethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)c1[nH]nc2c1C(=O)N(c1ccc(OC)c(Br)c1)C2=O.
What is the InChIKey of ethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is HKVRQPGXGPSEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O5/c1-3-24-15(22)12-10-11(17-18-12)14(21)19(13(10)20)7-4-5-9(23-2)8(16)6-7/h4-6H,3H2,1-2H3,(H,17,18).
What are the key properties of ethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 394.18 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 5350194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).