1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C25H30FN5O3 — CID 126743201

IUPAC1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(F)cc2)c2nc(C(=O)O)cc(N3CCN(CC4CCCO4)CC3)c12
InChIInChI=1S/C25H30FN5O3/c1-16(2)23-22-21(30-11-9-29(10-12-30)15-19-4-3-13-34-19)14-20(25(32)33)27-24(22)31(28-23)18-7-5-17(26)6-8-18/h5-8,14,16,19H,3-4,9-13,15H2,1-2H3,(H,32,33)
InChIKeyXRWMYPHIMXVGIS-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.68
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743201) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126743201
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(F)cc2)c2nc(C(=O)O)cc(N3CCN(CC4CCCO4)CC3)c12
InChIInChI=1S/C25H30FN5O3/c1-16(2)23-22-21(30-11-9-29(10-12-30)15-19-4-3-13-34-19)14-20(25(32)33)27-24(22)31(28-23)18-7-5-17(26)6-8-18/h5-8,14,16,19H,3-4,9-13,15H2,1-2H3,(H,32,33)
InChIKeyXRWMYPHIMXVGIS-UHFFFAOYSA-N
XLogP3.68
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743201) is 1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)c1nn(-c2ccc(F)cc2)c2nc(C(=O)O)cc(N3CCN(CC4CCCO4)CC3)c12.
What is the InChIKey of 1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is XRWMYPHIMXVGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-16(2)23-22-21(30-11-9-29(10-12-30)15-19-4-3-13-34-19)14-20(25(32)33)27-24(22)31(28-23)18-7-5-17(26)6-8-18/h5-8,14,16,19H,3-4,9-13,15H2,1-2H3,(H,32,33).
What are the key properties of 1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 467.55 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).