5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium

C24H24F2N3O+ — CID 156879522

IUPAC5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium
SMILESCC(C)c1ncc2cc3c(c[nH][n+]3C3CCCCO3)cc2c1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H23F2N3O/c1-14(2)24-23(15-6-7-19(25)20(26)10-15)18-9-17-13-28-29(22-5-3-4-8-30-22)21(17)11-16(18)12-27-24/h6-7,9-14,22H,3-5,8H2,1-2H3/p+1
InChIKeyQRBDAJIGHWGXSD-UHFFFAOYSA-O
MW408.47 g/mol
LogP5.77
Rot. Bonds3

About 5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium

5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium (PubChem CID 156879522) has the molecular formula C24H24F2N3O+ and a molecular weight of 408.47 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium
PubChem CID156879522
Molecular FormulaC24H24F2N3O+
Molecular Weight408.47 g/mol
Exact Mass408.19
IUPAC Name5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium
SMILESCC(C)c1ncc2cc3c(c[nH][n+]3C3CCCCO3)cc2c1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H23F2N3O/c1-14(2)24-23(15-6-7-19(25)20(26)10-15)18-9-17-13-28-29(22-5-3-4-8-30-22)21(17)11-16(18)12-27-24/h6-7,9-14,22H,3-5,8H2,1-2H3/p+1
InChIKeyQRBDAJIGHWGXSD-UHFFFAOYSA-O
XLogP5.77
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-(trifluoromethyl)aniline
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CID 164615827
8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline
CID 164624259
4-[[4-[5,7-Dimethyl-4-(2-methylpyrazol-3-yl)-6-quinolyl]phenyl]methyl]morpholine
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4-methyl-2-(5-methyl-1H-indazol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-1,6-naphthyridine
CID 71240558
4-methyl-6-(2-methyl-5-propan-2-ylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-1,6-naphthyridine
CID 71240608
6-(5-amino-2-fluorophenyl)-N-(1H-indazol-4-yl)quinolin-4-amine
CID 86766671
US10435405, Example 136
CID 134327932
US10131663, Example 2
CID 134453459
9-(4-(1H-pyrazol-5-yl)phenyl)-2,7-phenanthroline
CID 44444012
5-(trifluoromethyl)-3H-pyrazolo[4,5-a]phenanthridine
CID 168289538
9-[4-(1H-pyrazol-5-yl)phenyl]-2,7-phenanthroline;2,2,2-trifluoroacetic acid
CID 117074074

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium?
The IUPAC name of 5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium (CID 156879522) is 5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium.
What is the SMILES notation for 5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium?
The canonical SMILES for 5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium is CC(C)c1ncc2cc3c(c[nH][n+]3C3CCCCO3)cc2c1-c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium?
The InChIKey is QRBDAJIGHWGXSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23F2N3O/c1-14(2)24-23(15-6-7-19(25)20(26)10-15)18-9-17-13-28-29(22-5-3-4-8-30-22)21(17)11-16(18)12-27-24/h6-7,9-14,22H,3-5,8H2,1-2H3/p+1.
What are the key properties of 5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium?
5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium has a molecular weight of 408.47 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-propan-2-yl-2H-pyrazolo[4,3-g]isoquinolin-1-ium is sourced from PubChem (CID 156879522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).