5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid

C21H15ClF3N3O3 — CID 122454837

About 5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid

5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid (PubChem CID 122454837) has the molecular formula C21H15ClF3N3O3 and a molecular weight of 449.82 g/mol. Its IUPAC name is 5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid
• PubChem CID: 122454837
• Molecular Formula: C21H15ClF3N3O3
• Molecular Weight: 449.82 g/mol
• Exact Mass: 449.08
• IUPAC Name: 5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cn1
• InChI: InChI=1S/C21H15ClF3N3O3/c22-14-6-3-5-13(21(23,24)25)17(14)19(29)28-16-7-2-1-4-12(16)18(27-28)11-8-9-15(20(30)31)26-10-11/h3,5-6,8-10H,1-2,4,7H2,(H,30,31)
• InChIKey: HVPFKPWDXMZSAY-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.82
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid (CID 122454837) is 5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cn1.

What is the InChIKey of 5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid?

The InChIKey is HVPFKPWDXMZSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O3/c22-14-6-3-5-13(21(23,24)25)17(14)19(29)28-16-7-2-1-4-12(16)18(27-28)11-8-9-15(20(30)31)26-10-11/h3,5-6,8-10H,1-2,4,7H2,(H,30,31).

What are the key properties of 5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid?

5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid has a molecular weight of 449.82 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122454837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).