3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

C16H16F3N3O3 — CID 138471947

About 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 138471947) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
• PubChem CID: 138471947
• Molecular Formula: C16H16F3N3O3
• Molecular Weight: 355.32 g/mol
• Exact Mass: 355.11
• IUPAC Name: 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
• SMILES: CC(c1ccccc1C(F)(F)F)n1[nH]c(=O)c2c1CCN(C(=O)O)C2
• InChI: InChI=1S/C16H16F3N3O3/c1-9(10-4-2-3-5-12(10)16(17,18)19)22-13-6-7-21(15(24)25)8-11(13)14(23)20-22/h2-5,9H,6-8H2,1H3,(H,20,23)(H,24,25)
• InChIKey: WRYIVLQQJBXLOQ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 78.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.32
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

The IUPAC name of 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 138471947) is 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

The canonical SMILES for 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is CC(c1ccccc1C(F)(F)F)n1[nH]c(=O)c2c1CCN(C(=O)O)C2.

What is the InChIKey of 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

The InChIKey is WRYIVLQQJBXLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-9(10-4-2-3-5-12(10)16(17,18)19)22-13-6-7-21(15(24)25)8-11(13)14(23)20-22/h2-5,9H,6-8H2,1H3,(H,20,23)(H,24,25).

What are the key properties of 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?

3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 355.32 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 138471947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).