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

C26H30Cl4F6N6O2S — CID 160826437

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

3-(chloromethyl)-2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride (PubChem CID 160826437) has the molecular formula C26H30Cl4F6N6O2S and a molecular weight of 747.44 g/mol. Its IUPAC name is 3-(chloromethyl)-2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride.

Molecular Properties

• Compound Name: 3-(chloromethyl)-2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
• PubChem CID: 160826437
• Molecular Formula: C26H30Cl4F6N6O2S
• Molecular Weight: 747.44 g/mol
• Exact Mass: 745.09
• IUPAC Name: 3-(chloromethyl)-2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
• SMILES: Cl.FC(F)(F)CCn1nccc1-c1ncccc1CCl.O=S(Cl)Cl.OCc1cccnc1-c1ccnn1CCC(F)(F)F.[2H]CC
• InChI: InChI=1S/C12H11ClF3N3.C12H12F3N3O.C2H6.Cl2OS.ClH/c13-8-9-2-1-5-17-11(9)10-3-6-18-19(10)7-4-12(14,15)16;13-12(14,15)4-7-18-10(3-6-17-18)11-9(8-19)2-1-5-16-11;1-2;1-4(2)3;/h1-3,5-6H,4,7-8H2;1-3,5-6,19H,4,7-8H2;1-2H3;;1H/i;;1D
• InChIKey: BSWXXZSNIKTHEH-JCJDDGPNSA-N
• XLogP: 8.52
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.44
LogP ≤ 5	8.52
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-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride?

The IUPAC name of 3-(chloromethyl)-2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride (CID 160826437) is 3-(chloromethyl)-2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride.

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

The canonical SMILES for 3-(chloromethyl)-2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride is Cl.FC(F)(F)CCn1nccc1-c1ncccc1CCl.O=S(Cl)Cl.OCc1cccnc1-c1ccnn1CCC(F)(F)F.[2H]CC.

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

The InChIKey is BSWXXZSNIKTHEH-JCJDDGPNSA-N. The full InChI is InChI=1S/C12H11ClF3N3.C12H12F3N3O.C2H6.Cl2OS.ClH/c13-8-9-2-1-5-17-11(9)10-3-6-18-19(10)7-4-12(14,15)16;13-12(14,15)4-7-18-10(3-6-17-18)11-9(8-19)2-1-5-16-11;1-2;1-4(2)3;/h1-3,5-6H,4,7-8H2;1-3,5-6,19H,4,7-8H2;1-2H3;;1H/i;;1D;;.

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

3-(chloromethyl)-2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride has a molecular weight of 747.44 g/mol, XLogP of 8.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(chloromethyl)-2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride is sourced from PubChem (CID 160826437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).