1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C22H24FN3O4 — CID 126742566

IUPAC1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(F)cc2)c2nc(C(=O)O)cc(OCC3CCOCC3)c12
InChIInChI=1S/C22H24FN3O4/c1-13(2)20-19-18(30-12-14-7-9-29-10-8-14)11-17(22(27)28)24-21(19)26(25-20)16-5-3-15(23)4-6-16/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,27,28)
InChIKeyJJKIHALECJVMNV-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.19
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742566) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742566
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(F)cc2)c2nc(C(=O)O)cc(OCC3CCOCC3)c12
InChIInChI=1S/C22H24FN3O4/c1-13(2)20-19-18(30-12-14-7-9-29-10-8-14)11-17(22(27)28)24-21(19)26(25-20)16-5-3-15(23)4-6-16/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,27,28)
InChIKeyJJKIHALECJVMNV-UHFFFAOYSA-N
XLogP4.19
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742566) is 1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)c1nn(-c2ccc(F)cc2)c2nc(C(=O)O)cc(OCC3CCOCC3)c12.
What is the InChIKey of 1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is JJKIHALECJVMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-13(2)20-19-18(30-12-14-7-9-29-10-8-14)11-17(22(27)28)24-21(19)26(25-20)16-5-3-15(23)4-6-16/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,27,28).
What are the key properties of 1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 413.45 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).