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

C24H30Cl4N6O2S — CID 158223838

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

3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride (PubChem CID 158223838) has the molecular formula C24H30Cl4N6O2S and a molecular weight of 608.42 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride.

Molecular Properties

• Compound Name: 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride
• PubChem CID: 158223838
• Molecular Formula: C24H30Cl4N6O2S
• Molecular Weight: 608.42 g/mol
• Exact Mass: 606.09
• IUPAC Name: 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride
• SMILES: CC(C)n1nccc1-c1ncccc1CCl.CC(C)n1nccc1-c1ncccc1CO.Cl.O=S(Cl)Cl
• InChI: InChI=1S/C12H14ClN3.C12H15N3O.Cl2OS.ClH/c1-9(2)16-11(5-7-15-16)12-10(8-13)4-3-6-14-12;1-9(2)15-11(5-7-14-15)12-10(8-16)4-3-6-13-12;1-4(2)3;/h3-7,9H,8H2,1-2H3;3-7,9,16H,8H2,1-2H3;;1H
• InChIKey: VFISVTCZVYEYRX-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.42
LogP ≤ 5	6.75
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-propan-2-ylpyrazol-3-yl)pyridine;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride?

The IUPAC name of 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride (CID 158223838) is 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride.

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

The canonical SMILES for 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride is CC(C)n1nccc1-c1ncccc1CCl.CC(C)n1nccc1-c1ncccc1CO.Cl.O=S(Cl)Cl.

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

The InChIKey is VFISVTCZVYEYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3.C12H15N3O.Cl2OS.ClH/c1-9(2)16-11(5-7-15-16)12-10(8-13)4-3-6-14-12;1-9(2)15-11(5-7-14-15)12-10(8-16)4-3-6-13-12;1-4(2)3;/h3-7,9H,8H2,1-2H3;3-7,9,16H,8H2,1-2H3;;1H.

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

3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride has a molecular weight of 608.42 g/mol, XLogP of 6.75, 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-propan-2-ylpyrazol-3-yl)pyridine;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride is sourced from PubChem (CID 158223838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).