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

C24H19F2N3O4 — CID 156879487

IUPAC3-[[5-(3,4-difluorophenyl)-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)c(F)c3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C24H19F2N3O4/c25-17-2-1-11(8-18(17)26)20-15-7-13-10-27-29-19(13)9-16(15)22(28-21(20)24(32)3-4-24)33-14-5-12(6-14)23(30)31/h1-2,7-10,12,14,32H,3-6H2,(H,27,29)(H,30,31)
InChIKeyYINZDUHDUZXMDF-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.28
Rot. Bonds5

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

3-[[5-(3,4-difluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid (PubChem CID 156879487) has the molecular formula C24H19F2N3O4 and a molecular weight of 451.43 g/mol. Its IUPAC name is 3-[[5-(3,4-difluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(3,4-difluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid
PubChem CID156879487
Molecular FormulaC24H19F2N3O4
Molecular Weight451.43 g/mol
Exact Mass451.13
IUPAC Name3-[[5-(3,4-difluorophenyl)-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)c(F)c3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C24H19F2N3O4/c25-17-2-1-11(8-18(17)26)20-15-7-13-10-27-29-19(13)9-16(15)22(28-21(20)24(32)3-4-24)33-14-5-12(6-14)23(30)31/h1-2,7-10,12,14,32H,3-6H2,(H,27,29)(H,30,31)
InChIKeyYINZDUHDUZXMDF-UHFFFAOYSA-N
XLogP4.28
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,4-difluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5-(3,4-difluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid (CID 156879487) is 3-[[5-(3,4-difluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-(3,4-difluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5-(3,4-difluorophenyl)-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)c(F)c3)c3cc4cn[nH]c4cc23)C1.
What is the InChIKey of 3-[[5-(3,4-difluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid?
The InChIKey is YINZDUHDUZXMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O4/c25-17-2-1-11(8-18(17)26)20-15-7-13-10-27-29-19(13)9-16(15)22(28-21(20)24(32)3-4-24)33-14-5-12(6-14)23(30)31/h1-2,7-10,12,14,32H,3-6H2,(H,27,29)(H,30,31).
What are the key properties of 3-[[5-(3,4-difluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid?
3-[[5-(3,4-difluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid has a molecular weight of 451.43 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,4-difluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156879487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).