[3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium

C25H18F2N3O2S+ — CID 174063105

IUPAC[3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium
SMILESCC(C)c1nc(Oc2ccc([S+]=O)cc2F)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H18F2N3O2S/c1-13(2)24-23(14-3-5-16(26)6-4-14)18-9-15-12-28-30-21(15)11-19(18)25(29-24)32-22-8-7-17(33-31)10-20(22)27/h3-13H,1-2H3,(H,28,30)/q+1
InChIKeyOSGRPQSCZXUUPB-UHFFFAOYSA-N
MW462.50 g/mol
LogP6.76
Rot. Bonds5

About [3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium

[3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium (PubChem CID 174063105) has the molecular formula C25H18F2N3O2S+ and a molecular weight of 462.50 g/mol. Its IUPAC name is [3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium.

Molecular Properties

Compound Name[3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium
PubChem CID174063105
Molecular FormulaC25H18F2N3O2S+
Molecular Weight462.50 g/mol
Exact Mass462.11
IUPAC Name[3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium
SMILESCC(C)c1nc(Oc2ccc([S+]=O)cc2F)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H18F2N3O2S/c1-13(2)24-23(14-3-5-16(26)6-4-14)18-9-15-12-28-30-21(15)11-19(18)25(29-24)32-22-8-7-17(33-31)10-20(22)27/h3-13H,1-2H3,(H,28,30)/q+1
InChIKeyOSGRPQSCZXUUPB-UHFFFAOYSA-N
XLogP6.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid
CID 156879808
2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid
CID 156879538
cyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane
CID 177000678
2-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]phenyl]acetic acid
CID 166783430
2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid
CID 156879935
ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate
CID 166772118
4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile
CID 177000908
[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-(2-methyl-1,3-benzothiazol-5-yl)-oxo-λ6-sulfane
CID 177000705
2-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]oxy]benzoic acid
CID 156879476
4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid
CID 156879497
dimethyl-oxo-[[6-propan-2-yl-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-λ6-sulfane
CID 177000924
8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
CID 156879897

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium?
The IUPAC name of [3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium (CID 174063105) is [3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium.
What is the SMILES notation for [3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium?
The canonical SMILES for [3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium is CC(C)c1nc(Oc2ccc([S+]=O)cc2F)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1.
What is the InChIKey of [3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium?
The InChIKey is OSGRPQSCZXUUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N3O2S/c1-13(2)24-23(14-3-5-16(26)6-4-14)18-9-15-12-28-30-21(15)11-19(18)25(29-24)32-22-8-7-17(33-31)10-20(22)27/h3-13H,1-2H3,(H,28,30)/q+1.
What are the key properties of [3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium?
[3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium has a molecular weight of 462.50 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium is sourced from PubChem (CID 174063105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).