[6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate

C21H19FN4O3 — CID 67803751

IUPAC[6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate
SMILESCCCC(=O)OCn1cc2cc3nc(-c4ccc(OC)c(F)c4)cnc3cc2n1
InChIInChI=1S/C21H19FN4O3/c1-3-4-21(27)29-12-26-11-14-8-18-17(9-16(14)25-26)23-10-19(24-18)13-5-6-20(28-2)15(22)7-13/h5-11H,3-4,12H2,1-2H3
InChIKeyLYJBRLNXIFRPQV-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.09
Rot. Bonds6

About [6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate

[6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate (PubChem CID 67803751) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is [6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate.

Molecular Properties

Compound Name[6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate
PubChem CID67803751
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name[6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate
SMILESCCCC(=O)OCn1cc2cc3nc(-c4ccc(OC)c(F)c4)cnc3cc2n1
InChIInChI=1S/C21H19FN4O3/c1-3-4-21(27)29-12-26-11-14-8-18-17(9-16(14)25-26)23-10-19(24-18)13-5-6-20(28-2)15(22)7-13/h5-11H,3-4,12H2,1-2H3
InChIKeyLYJBRLNXIFRPQV-UHFFFAOYSA-N
XLogP4.09
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate?
The IUPAC name of [6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate (CID 67803751) is [6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate.
What is the SMILES notation for [6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate?
The canonical SMILES for [6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate is CCCC(=O)OCn1cc2cc3nc(-c4ccc(OC)c(F)c4)cnc3cc2n1.
What is the InChIKey of [6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate?
The InChIKey is LYJBRLNXIFRPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-3-4-21(27)29-12-26-11-14-8-18-17(9-16(14)25-26)23-10-19(24-18)13-5-6-20(28-2)15(22)7-13/h5-11H,3-4,12H2,1-2H3.
What are the key properties of [6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate?
[6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate has a molecular weight of 394.41 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate is sourced from PubChem (CID 67803751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).