2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid

C23H22FN3O4 — CID 156879808

IUPAC2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid
SMILESCC(C)c1nc(OCCOCC(=O)O)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O4/c1-13(2)22-21(14-3-5-16(24)6-4-14)17-9-15-11-25-27-19(15)10-18(17)23(26-22)31-8-7-30-12-20(28)29/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyXSNBWHMNBGCEDZ-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.52
Rot. Bonds8

About 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid

2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid (PubChem CID 156879808) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid
PubChem CID156879808
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid
SMILESCC(C)c1nc(OCCOCC(=O)O)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O4/c1-13(2)22-21(14-3-5-16(24)6-4-14)17-9-15-11-25-27-19(15)10-18(17)23(26-22)31-8-7-30-12-20(28)29/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyXSNBWHMNBGCEDZ-UHFFFAOYSA-N
XLogP4.52
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid
CID 156879538
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
[3-fluoro-4-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]phenyl]-oxosulfanium
CID 174063105
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
cyclopropyl-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino]-methyl-oxo-λ6-sulfane
CID 177000678
4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
CID 156879861
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
CID 156879828
2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
CID 156880161
4-[N-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-S-methylsulfonimidoyl]benzonitrile
CID 177000908
2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid
CID 156879986
(2R)-2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]amino]propanoic acid
CID 156879875

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid (CID 156879808) is 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid is CC(C)c1nc(OCCOCC(=O)O)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid?
The InChIKey is XSNBWHMNBGCEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-13(2)22-21(14-3-5-16(24)6-4-14)17-9-15-11-25-27-19(15)10-18(17)23(26-22)31-8-7-30-12-20(28)29/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid?
2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid has a molecular weight of 423.44 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid is sourced from PubChem (CID 156879808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).