3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride

C22H20Cl4F6N6O2S — CID 158538884

About 3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride

3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride (PubChem CID 158538884) has the molecular formula C22H20Cl4F6N6O2S and a molecular weight of 688.31 g/mol. Its IUPAC name is 3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride.

Molecular Properties

• Compound Name: 3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
• PubChem CID: 158538884
• Molecular Formula: C22H20Cl4F6N6O2S
• Molecular Weight: 688.31 g/mol
• Exact Mass: 686.00
• IUPAC Name: 3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
• SMILES: Cl.FC(F)(F)Cn1nccc1-c1ncccc1CCl.O=S(Cl)Cl.OCc1cccnc1-c1ccnn1CC(F)(F)F
• InChI: InChI=1S/C11H9ClF3N3.C11H10F3N3O.Cl2OS.ClH/c12-6-8-2-1-4-16-10(8)9-3-5-17-18(9)7-11(13,14)15;12-11(13,14)7-17-9(3-5-16-17)10-8(6-18)2-1-4-15-10;1-4(2)3;/h1-5H,6-7H2;1-5,18H,6-7H2;;1H
• InChIKey: PQMSIQQIPANRKA-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.31
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride?

The IUPAC name of 3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride (CID 158538884) is 3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride.

What is the SMILES notation for 3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride?

The canonical SMILES for 3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride is Cl.FC(F)(F)Cn1nccc1-c1ncccc1CCl.O=S(Cl)Cl.OCc1cccnc1-c1ccnn1CC(F)(F)F.

What is the InChIKey of 3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride?

The InChIKey is PQMSIQQIPANRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3.C11H10F3N3O.Cl2OS.ClH/c12-6-8-2-1-4-16-10(8)9-3-5-17-18(9)7-11(13,14)15;12-11(13,14)7-17-9(3-5-16-17)10-8(6-18)2-1-4-15-10;1-4(2)3;/h1-5H,6-7H2;1-5,18H,6-7H2;;1H.

What are the key properties of 3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride?

3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride has a molecular weight of 688.31 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride is sourced from PubChem (CID 158538884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).