ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C17H14IN3O5 — CID 152728605

IUPACethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nn2cc(-c3ccc4c(c3)OCCO4)[nH]c(=O)c2c1I
InChIInChI=1S/C17H14IN3O5/c1-2-24-17(23)14-13(18)15-16(22)19-10(8-21(15)20-14)9-3-4-11-12(7-9)26-6-5-25-11/h3-4,7-8H,2,5-6H2,1H3,(H,19,22)
InChIKeyZXDAOSKGHXOMRL-UHFFFAOYSA-N
MW467.22 g/mol
LogP2.24
Rot. Bonds3

About ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 152728605) has the molecular formula C17H14IN3O5 and a molecular weight of 467.22 g/mol. Its IUPAC name is ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID152728605
Molecular FormulaC17H14IN3O5
Molecular Weight467.22 g/mol
Exact Mass467.00
IUPAC Nameethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nn2cc(-c3ccc4c(c3)OCCO4)[nH]c(=O)c2c1I
InChIInChI=1S/C17H14IN3O5/c1-2-24-17(23)14-13(18)15-16(22)19-10(8-21(15)20-14)9-3-4-11-12(7-9)26-6-5-25-11/h3-4,7-8H,2,5-6H2,1H3,(H,19,22)
InChIKeyZXDAOSKGHXOMRL-UHFFFAOYSA-N
XLogP2.24
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 152728605) is ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1nn2cc(-c3ccc4c(c3)OCCO4)[nH]c(=O)c2c1I.
What is the InChIKey of ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is ZXDAOSKGHXOMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O5/c1-2-24-17(23)14-13(18)15-16(22)19-10(8-21(15)20-14)9-3-4-11-12(7-9)26-6-5-25-11/h3-4,7-8H,2,5-6H2,1H3,(H,19,22).
What are the key properties of ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 467.22 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-iodo-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 152728605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).