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

C20H22Cl4N6O2S — CID 157187345

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

3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride (PubChem CID 157187345) has the molecular formula C20H22Cl4N6O2S and a molecular weight of 552.32 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride.

Molecular Properties

• Compound Name: 3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride
• PubChem CID: 157187345
• Molecular Formula: C20H22Cl4N6O2S
• Molecular Weight: 552.32 g/mol
• Exact Mass: 550.03
• IUPAC Name: 3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride
• SMILES: Cl.Cn1nccc1-c1ncccc1CCl.Cn1nccc1-c1ncccc1CO.O=S(Cl)Cl
• InChI: InChI=1S/C10H10ClN3.C10H11N3O.Cl2OS.ClH/c1-14-9(4-6-13-14)10-8(7-11)3-2-5-12-10;1-13-9(4-6-12-13)10-8(7-14)3-2-5-11-10;1-4(2)3;/h2-6H,7H2,1H3;2-6,14H,7H2,1H3;;1H
• InChIKey: AMCYDEZCVRSOFD-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.32
LogP ≤ 5	4.66
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-methylpyrazol-3-yl)pyridine;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride?

The IUPAC name of 3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride (CID 157187345) is 3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride.

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

The canonical SMILES for 3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride is Cl.Cn1nccc1-c1ncccc1CCl.Cn1nccc1-c1ncccc1CO.O=S(Cl)Cl.

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

The InChIKey is AMCYDEZCVRSOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3.C10H11N3O.Cl2OS.ClH/c1-14-9(4-6-13-14)10-8(7-11)3-2-5-12-10;1-13-9(4-6-12-13)10-8(7-14)3-2-5-11-10;1-4(2)3;/h2-6H,7H2,1H3;2-6,14H,7H2,1H3;;1H.

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

3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride has a molecular weight of 552.32 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride is sourced from PubChem (CID 157187345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).