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

C26H36Cl4N6O2S — CID 159587855

IUPAC3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride
SMILESCC(C)n1nccc1-c1ncccc1CCl.CC(C)n1nccc1-c1ncccc1CO.Cl.O=S(Cl)Cl.[2H]CC
InChIInChI=1S/C12H14ClN3.C12H15N3O.C2H6.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;1-2;1-4(2)3;/h3-7,9H,8H2,1-2H3;3-7,9,16H,8H2,1-2H3;1-2H3;;1H/i;;1D;;
InChIKeyWCWQGMVNVSLRKF-JCJDDGPNSA-N
MW639.50 g/mol
LogP7.77
Rot. Bonds6

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

3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride (PubChem CID 159587855) has the molecular formula C26H36Cl4N6O2S and a molecular weight of 639.50 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride
PubChem CID159587855
Molecular FormulaC26H36Cl4N6O2S
Molecular Weight639.50 g/mol
Exact Mass637.14
IUPAC Name3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride
SMILESCC(C)n1nccc1-c1ncccc1CCl.CC(C)n1nccc1-c1ncccc1CO.Cl.O=S(Cl)Cl.[2H]CC
InChIInChI=1S/C12H14ClN3.C12H15N3O.C2H6.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;1-2;1-4(2)3;/h3-7,9H,8H2,1-2H3;3-7,9,16H,8H2,1-2H3;1-2H3;;1H/i;;1D;;
InChIKeyWCWQGMVNVSLRKF-JCJDDGPNSA-N
XLogP7.77
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.50
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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3-(Chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;deuterioethane;[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;deuterioethane;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride (CID 159587855) is 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;deuterioethane;[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;deuterioethane;[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;deuterioethane;[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.[2H]CC.
What is the InChIKey of 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride?
The InChIKey is WCWQGMVNVSLRKF-JCJDDGPNSA-N. The full InChI is InChI=1S/C12H14ClN3.C12H15N3O.C2H6.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;1-2;1-4(2)3;/h3-7,9H,8H2,1-2H3;3-7,9,16H,8H2,1-2H3;1-2H3;;1H/i;;1D;;.
What are the key properties of 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride?
3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;deuterioethane;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride has a molecular weight of 639.50 g/mol, XLogP of 7.77, 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;deuterioethane;[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methanol;thionyl dichloride;hydrochloride is sourced from PubChem (CID 159587855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).