3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid

C24H20FN3O4 — CID 156879512

IUPAC3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Oc2nc(C3(O)CC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C24H20FN3O4/c25-15-3-1-12(2-4-15)20-17-9-14-11-26-28-19(14)10-18(17)22(27-21(20)24(31)5-6-24)32-16-7-13(8-16)23(29)30/h1-4,9-11,13,16,31H,5-8H2,(H,26,28)(H,29,30)
InChIKeyGBXIVPPLEVXDIQ-UHFFFAOYSA-N
MW433.44 g/mol
LogP4.14
Rot. Bonds5

About 3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid

3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid (PubChem CID 156879512) has the molecular formula C24H20FN3O4 and a molecular weight of 433.44 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid
PubChem CID156879512
Molecular FormulaC24H20FN3O4
Molecular Weight433.44 g/mol
Exact Mass433.14
IUPAC Name3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Oc2nc(C3(O)CC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C24H20FN3O4/c25-15-3-1-12(2-4-15)20-17-9-14-11-26-28-19(14)10-18(17)22(27-21(20)24(31)5-6-24)32-16-7-13(8-16)23(29)30/h1-4,9-11,13,16,31H,5-8H2,(H,26,28)(H,29,30)
InChIKeyGBXIVPPLEVXDIQ-UHFFFAOYSA-N
XLogP4.14
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid (CID 156879512) is 3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid is O=C(O)C1CC(Oc2nc(C3(O)CC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid?
The InChIKey is GBXIVPPLEVXDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4/c25-15-3-1-12(2-4-15)20-17-9-14-11-26-28-19(14)10-18(17)22(27-21(20)24(31)5-6-24)32-16-7-13(8-16)23(29)30/h1-4,9-11,13,16,31H,5-8H2,(H,26,28)(H,29,30).
What are the key properties of 3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid?
3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid has a molecular weight of 433.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156879512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).