6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline

C34H28N8O3 — CID 18999814

IUPAC6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline
SMILESCCOc1cccc(-c2cnc3cc4cn[nH]c4cc3n2)c1.COc1ccc(-c2cnc3cc4[nH]ncc4cc3n2)cc1OC
InChIInChI=1S/C17H14N4O2.C17H14N4O/c1-22-16-4-3-10(6-17(16)23-2)15-9-18-13-7-12-11(8-19-21-12)5-14(13)20-15;1-2-22-13-5-3-4-11(6-13)17-10-18-15-7-12-9-19-21-14(12)8-16(15)20-17/h3-9H,1-2H3,(H,19,21);3-10H,2H2,1H3,(H,19,21)
InChIKeyARXHIIQSZUURIB-UHFFFAOYSA-N
MW596.65 g/mol
LogP6.76
Rot. Bonds6

About 6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline

6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline (PubChem CID 18999814) has the molecular formula C34H28N8O3 and a molecular weight of 596.65 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline
PubChem CID18999814
Molecular FormulaC34H28N8O3
Molecular Weight596.65 g/mol
Exact Mass596.23
IUPAC Name6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline
SMILESCCOc1cccc(-c2cnc3cc4cn[nH]c4cc3n2)c1.COc1ccc(-c2cnc3cc4[nH]ncc4cc3n2)cc1OC
InChIInChI=1S/C17H14N4O2.C17H14N4O/c1-22-16-4-3-10(6-17(16)23-2)15-9-18-13-7-12-11(8-19-21-12)5-14(13)20-15;1-2-22-13-5-3-4-11(6-13)17-10-18-15-7-12-9-19-21-14(12)8-16(15)20-17/h3-9H,1-2H3,(H,19,21);3-10H,2H2,1H3,(H,19,21)
InChIKeyARXHIIQSZUURIB-UHFFFAOYSA-N
XLogP6.76
TPSA136.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline (CID 18999814) is 6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline is CCOc1cccc(-c2cnc3cc4cn[nH]c4cc3n2)c1.COc1ccc(-c2cnc3cc4[nH]ncc4cc3n2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline?
The InChIKey is ARXHIIQSZUURIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2.C17H14N4O/c1-22-16-4-3-10(6-17(16)23-2)15-9-18-13-7-12-11(8-19-21-12)5-14(13)20-15;1-2-22-13-5-3-4-11(6-13)17-10-18-15-7-12-9-19-21-14(12)8-16(15)20-17/h3-9H,1-2H3,(H,19,21);3-10H,2H2,1H3,(H,19,21).
What are the key properties of 6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline?
6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline has a molecular weight of 596.65 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-g]quinoxaline;7-(3-ethoxyphenyl)-1H-pyrazolo[4,3-g]quinoxaline is sourced from PubChem (CID 18999814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).