5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline

C23H21F2N3O2 — CID 156879599

IUPAC5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
SMILESCCOc1nc(C2CCOCC2)c(-c2ccc(F)c(F)c2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C23H21F2N3O2/c1-2-30-23-17-11-20-15(12-26-28-20)9-16(17)21(14-3-4-18(24)19(25)10-14)22(27-23)13-5-7-29-8-6-13/h3-4,9-13H,2,5-8H2,1H3,(H,26,28)
InChIKeyJQIPQEVHXGBXRO-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.35
Rot. Bonds4

About 5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline

5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline (PubChem CID 156879599) has the molecular formula C23H21F2N3O2 and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
PubChem CID156879599
Molecular FormulaC23H21F2N3O2
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
SMILESCCOc1nc(C2CCOCC2)c(-c2ccc(F)c(F)c2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C23H21F2N3O2/c1-2-30-23-17-11-20-15(12-26-28-20)9-16(17)21(14-3-4-18(24)19(25)10-14)22(27-23)13-5-7-29-8-6-13/h3-4,9-13H,2,5-8H2,1H3,(H,26,28)
InChIKeyJQIPQEVHXGBXRO-UHFFFAOYSA-N
XLogP5.35
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline?
The IUPAC name of 5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline (CID 156879599) is 5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline.
What is the SMILES notation for 5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline?
The canonical SMILES for 5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline is CCOc1nc(C2CCOCC2)c(-c2ccc(F)c(F)c2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline?
The InChIKey is JQIPQEVHXGBXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2/c1-2-30-23-17-11-20-15(12-26-28-20)9-16(17)21(14-3-4-18(24)19(25)10-14)22(27-23)13-5-7-29-8-6-13/h3-4,9-13H,2,5-8H2,1H3,(H,26,28).
What are the key properties of 5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline?
5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline has a molecular weight of 409.44 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline is sourced from PubChem (CID 156879599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).