4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid

C25H21N5O3 — CID 118937159

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid (PubChem CID 118937159) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
• PubChem CID: 118937159
• Molecular Formula: C25H21N5O3
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.16
• IUPAC Name: 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)nn([C@@H](C)c3ccccn3)c2c1
• InChI: InChI=1S/C25H21N5O3/c1-14-22(16(3)33-29-14)19-12-21-24(27-13-19)23(17-7-9-18(10-8-17)25(31)32)28-30(21)15(2)20-6-4-5-11-26-20/h4-13,15H,1-3H3,(H,31,32)/t15-/m0/s1
• InChIKey: LEHXIPONIKMXNH-HNNXBMFYSA-N
• XLogP: 5.07
• TPSA: 106.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?

The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid (CID 118937159) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid.

What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?

The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)nn([C@@H](C)c3ccccn3)c2c1.

What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?

The InChIKey is LEHXIPONIKMXNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-14-22(16(3)33-29-14)19-12-21-24(27-13-19)23(17-7-9-18(10-8-17)25(31)32)28-30(21)15(2)20-6-4-5-11-26-20/h4-13,15H,1-3H3,(H,31,32)/t15-/m0/s1.

What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 439.48 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 118937159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).