ethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate

C13H9BrN2O4 — CID 44515220

IUPACethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate
SMILESCCOC(=O)c1[nH]nc2c(=O)oc3ccc(Br)cc3c12
InChIInChI=1S/C13H9BrN2O4/c1-2-19-12(17)10-9-7-5-6(14)3-4-8(7)20-13(18)11(9)16-15-10/h3-5H,2H2,1H3,(H,15,16)
InChIKeyLVHYTDKNHXAGNK-UHFFFAOYSA-N
MW337.13 g/mol
LogP2.61
Rot. Bonds2

About ethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate

ethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate (PubChem CID 44515220) has the molecular formula C13H9BrN2O4 and a molecular weight of 337.13 g/mol. Its IUPAC name is ethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate
PubChem CID44515220
Molecular FormulaC13H9BrN2O4
Molecular Weight337.13 g/mol
Exact Mass335.97
IUPAC Nameethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate
SMILESCCOC(=O)c1[nH]nc2c(=O)oc3ccc(Br)cc3c12
InChIInChI=1S/C13H9BrN2O4/c1-2-19-12(17)10-9-7-5-6(14)3-4-8(7)20-13(18)11(9)16-15-10/h3-5H,2H2,1H3,(H,15,16)
InChIKeyLVHYTDKNHXAGNK-UHFFFAOYSA-N
XLogP2.61
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 139228701
ethyl 2-(5-bromo-2H-indazol-3-yl)acetate
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ethyl 5-cyclopropyl-7-oxo-2H-pyrano[3,2-c]pyrazole-3-carboxylate
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CID 102107921
6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
CID 56650009
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CID 4286839

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate?
The IUPAC name of ethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate (CID 44515220) is ethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate is CCOC(=O)c1[nH]nc2c(=O)oc3ccc(Br)cc3c12.
What is the InChIKey of ethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate?
The InChIKey is LVHYTDKNHXAGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O4/c1-2-19-12(17)10-9-7-5-6(14)3-4-8(7)20-13(18)11(9)16-15-10/h3-5H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate?
ethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate has a molecular weight of 337.13 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-4-oxo-2H-chromeno[3,4-c]pyrazole-1-carboxylate is sourced from PubChem (CID 44515220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).