3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline

C26H20FN3O3 — CID 2135497

IUPAC3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline
SMILESCCOc1ccc2c(c1)c1nnc(-c3ccc4c(c3)OCO4)c-1cn2Cc1ccc(F)cc1
InChIInChI=1S/C26H20FN3O3/c1-2-31-19-8-9-22-20(12-19)26-21(14-30(22)13-16-3-6-18(27)7-4-16)25(28-29-26)17-5-10-23-24(11-17)33-15-32-23/h3-12,14H,2,13,15H2,1H3
InChIKeyNTOOUOYMVBGBHH-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.52
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline

3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline (PubChem CID 2135497) has the molecular formula C26H20FN3O3 and a molecular weight of 441.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline
PubChem CID2135497
Molecular FormulaC26H20FN3O3
Molecular Weight441.46 g/mol
Exact Mass441.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline
SMILESCCOc1ccc2c(c1)c1nnc(-c3ccc4c(c3)OCO4)c-1cn2Cc1ccc(F)cc1
InChIInChI=1S/C26H20FN3O3/c1-2-31-19-8-9-22-20(12-19)26-21(14-30(22)13-16-3-6-18(27)7-4-16)25(28-29-26)17-5-10-23-24(11-17)33-15-32-23/h3-12,14H,2,13,15H2,1H3
InChIKeyNTOOUOYMVBGBHH-UHFFFAOYSA-N
XLogP5.52
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline (CID 2135497) is 3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline is CCOc1ccc2c(c1)c1nnc(-c3ccc4c(c3)OCO4)c-1cn2Cc1ccc(F)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline?
The InChIKey is NTOOUOYMVBGBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3/c1-2-31-19-8-9-22-20(12-19)26-21(14-30(22)13-16-3-6-18(27)7-4-16)25(28-29-26)17-5-10-23-24(11-17)33-15-32-23/h3-12,14H,2,13,15H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline?
3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline has a molecular weight of 441.46 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-8-ethoxy-5-[(4-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline is sourced from PubChem (CID 2135497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).