6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C21H16ClF6N5O2 — CID 162011897

About 6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 162011897) has the molecular formula C21H16ClF6N5O2 and a molecular weight of 519.83 g/mol. Its IUPAC name is 6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 162011897
• Molecular Formula: C21H16ClF6N5O2
• Molecular Weight: 519.83 g/mol
• Exact Mass: 519.09
• IUPAC Name: 6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2[nH]nc(-c3cccc(C(F)(F)F)n3)c2C1.O=C(Cl)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C14H13F3N4O.C7H3ClF3NO/c1-8(22)21-6-5-10-9(7-21)13(20-19-10)11-3-2-4-12(18-11)14(15,16)17;8-6(13)4-2-1-3-5(12-4)7(9,10)11/h2-4H,5-7H2,1H3,(H,19,20);1-3H
• InChIKey: YTOZBNRLVWGEQU-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.83
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 162011897) is 6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2[nH]nc(-c3cccc(C(F)(F)F)n3)c2C1.O=C(Cl)c1cccc(C(F)(F)F)n1.

What is the InChIKey of 6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is YTOZBNRLVWGEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O.C7H3ClF3NO/c1-8(22)21-6-5-10-9(7-21)13(20-19-10)11-3-2-4-12(18-11)14(15,16)17;8-6(13)4-2-1-3-5(12-4)7(9,10)11/h2-4H,5-7H2,1H3,(H,19,20);1-3H.

What are the key properties of 6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 519.83 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(trifluoromethyl)pyridine-2-carbonyl chloride;1-[3-[6-(trifluoromethyl)-2-pyridinyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 162011897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).