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

C22H28Cl4N6O2S — CID 160921937

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

3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride (PubChem CID 160921937) has the molecular formula C22H28Cl4N6O2S and a molecular weight of 583.39 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride.

Molecular Properties

• Compound Name: 3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride
• PubChem CID: 160921937
• Molecular Formula: C22H28Cl4N6O2S
• Molecular Weight: 583.39 g/mol
• Exact Mass: 581.08
• IUPAC Name: 3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride
• SMILES: Cl.Cn1nccc1-c1ncccc1CCl.Cn1nccc1-c1ncccc1CO.O=S(Cl)Cl.[2H]CC
• InChI: InChI=1S/C10H10ClN3.C10H11N3O.C2H6.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;1-2;1-4(2)3;/h2-6H,7H2,1H3;2-6,14H,7H2,1H3;1-2H3;;1H/i;;1D
• InChIKey: JIRVKFYYTFKXNY-JCJDDGPNSA-N
• XLogP: 5.69
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.39
LogP ≤ 5	5.69
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;deuterioethane;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride?

The IUPAC name of 3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride (CID 160921937) is 3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;deuterioethane;[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;deuterioethane;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride?

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

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

The InChIKey is JIRVKFYYTFKXNY-JCJDDGPNSA-N. The full InChI is InChI=1S/C10H10ClN3.C10H11N3O.C2H6.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;1-2;1-4(2)3;/h2-6H,7H2,1H3;2-6,14H,7H2,1H3;1-2H3;;1H/i;;1D;;.

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

3-(chloromethyl)-2-(2-methylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride has a molecular weight of 583.39 g/mol, XLogP of 5.69, 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;deuterioethane;[2-(2-methylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride is sourced from PubChem (CID 160921937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).